REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2aja_1_B DATA FIRST_RESID 2 DATA SEQUENCE CNLTIHNIEN YENDPQLRLI PWILWENLFQ HFISANELSL XTLSYKEAIH DATA SEQUENCE IFLPGTKNXE QVRQLLCLYY AHYNRNAKQL WSDAHKKGIK SEVICFVAAI DATA SEQUENCE TGCSSALDTL CLLXXSDEIV KXXQAENYQA FRLAAENGHL HVLNRLCELA DATA SEQUENCE PTEIXAXIQA ENYHAFRLAA ENGHLHVLNR LCELAPTEAT AXIQAENYYA DATA SEQUENCE FRWAAVGRGH HNVINFLLDC PVXLAYAEIH EFEYGEKYVN PFIARHVNRL DATA SEQUENCE KEXHDAFKLS NPXXXXXXVT KSECLQGFYX LRNLIRRNDE VLLDDIRFLL DATA SEQUENCE SIPGIKALAP TATIPGDANE LLRLALRLGN QGACALLLSI PSVLALTKAN DATA SEQUENCE NYYIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.064 174.990 0.123 0.000 1.270 2 C CA 0.000 59.072 59.018 0.089 0.000 1.963 2 C CB 0.000 27.788 27.740 0.081 0.000 2.134 3 N N 1.092 119.875 118.700 0.138 0.000 2.416 3 N HA 0.848 5.588 4.740 0.000 0.000 0.276 3 N C -1.793 173.841 175.510 0.207 0.000 1.261 3 N CA -0.598 52.574 53.050 0.203 0.000 0.790 3 N CB 1.833 40.446 38.487 0.210 0.000 1.554 3 N HN 0.617 nan 8.380 nan 0.000 0.481 4 L N 0.662 122.051 121.223 0.278 0.000 2.372 4 L HA 0.621 4.961 4.340 0.000 0.000 0.274 4 L C -1.078 176.025 176.870 0.388 0.000 0.988 4 L CA -0.059 54.947 54.840 0.275 0.000 0.833 4 L CB 1.548 43.747 42.059 0.232 0.000 1.236 4 L HN 0.499 nan 8.230 nan 0.000 0.410 5 T N 6.678 121.431 114.554 0.332 0.000 2.770 5 T HA 0.652 5.002 4.350 0.000 0.000 0.283 5 T C -0.310 174.589 174.700 0.331 0.000 0.988 5 T CA -0.084 62.227 62.100 0.352 0.000 0.957 5 T CB 0.578 69.611 68.868 0.275 0.000 0.930 5 T HN 0.409 nan 8.240 nan 0.000 0.443 6 I N 3.016 123.840 120.570 0.424 0.000 2.498 6 I HA 0.379 4.549 4.170 0.000 0.000 0.290 6 I C 0.435 176.714 176.117 0.269 0.000 1.032 6 I CA -0.823 60.717 61.300 0.401 0.000 1.073 6 I CB 1.958 40.251 38.000 0.488 0.000 1.251 6 I HN 0.740 nan 8.210 nan 0.000 0.426 7 H N 3.640 122.969 119.070 0.432 0.000 3.170 7 H HA 0.282 4.838 4.556 0.000 0.000 0.264 7 H C -0.331 175.238 175.328 0.402 0.000 1.113 7 H CA 0.034 56.292 56.048 0.349 0.000 1.194 7 H CB 0.841 30.655 29.762 0.088 0.000 1.553 7 H HN 0.544 nan 8.280 nan 0.000 0.538 8 N N 1.433 120.373 118.700 0.400 0.000 2.511 8 N HA 0.077 4.817 4.740 0.000 0.000 0.249 8 N C 0.844 176.395 175.510 0.068 0.000 0.971 8 N CA -0.241 52.940 53.050 0.218 0.000 0.938 8 N CB 2.183 40.758 38.487 0.147 0.000 1.131 8 N HN -0.027 nan 8.380 nan 0.000 0.505 9 I N 2.445 122.879 120.570 -0.228 0.000 2.229 9 I HA -0.347 3.824 4.170 0.000 0.000 0.250 9 I C 2.326 178.298 176.117 -0.243 0.000 1.096 9 I CA 1.752 62.663 61.300 -0.649 0.000 1.358 9 I CB -0.102 37.394 38.000 -0.840 0.000 1.047 9 I HN 0.669 nan 8.210 nan 0.000 0.422 10 E N 0.090 120.215 120.200 -0.125 0.000 2.085 10 E HA -0.280 4.070 4.350 0.000 0.000 0.194 10 E C 1.806 178.388 176.600 -0.030 0.000 0.994 10 E CA 1.607 57.967 56.400 -0.067 0.000 0.801 10 E CB -0.241 29.438 29.700 -0.035 0.000 0.743 10 E HN 0.616 nan 8.360 nan 0.000 0.453 11 N N -0.211 118.499 118.700 0.017 0.000 2.216 11 N HA -0.153 4.587 4.740 0.000 0.000 0.183 11 N C 1.719 177.238 175.510 0.016 0.000 1.017 11 N CA 0.935 54.005 53.050 0.034 0.000 0.861 11 N CB -0.531 38.009 38.487 0.088 0.000 0.986 11 N HN 0.314 nan 8.380 nan 0.000 0.428 12 Y N 2.555 122.782 120.300 -0.123 0.000 2.053 12 Y HA -0.243 4.307 4.550 0.000 0.000 0.277 12 Y C 2.221 177.997 175.900 -0.206 0.000 1.159 12 Y CA 1.650 59.629 58.100 -0.202 0.000 1.125 12 Y CB 0.059 38.380 38.460 -0.232 0.000 0.969 12 Y HN 0.014 nan 8.280 nan 0.000 0.492 13 E N 0.018 120.149 120.200 -0.116 0.000 2.204 13 E HA -0.199 4.151 4.350 0.000 0.000 0.195 13 E C 1.407 177.908 176.600 -0.166 0.000 0.990 13 E CA 1.100 57.401 56.400 -0.165 0.000 0.821 13 E CB -0.563 29.077 29.700 -0.100 0.000 0.750 13 E HN 0.541 nan 8.360 nan 0.000 0.477 14 N N 1.279 119.901 118.700 -0.131 0.000 2.571 14 N HA -0.065 4.675 4.740 0.000 0.000 0.189 14 N C -0.225 175.206 175.510 -0.131 0.000 1.154 14 N CA 0.464 53.452 53.050 -0.105 0.000 0.907 14 N CB 0.130 38.578 38.487 -0.064 0.000 0.977 14 N HN 0.098 nan 8.380 nan 0.000 0.449 15 D N -0.577 119.699 120.400 -0.208 0.000 2.381 15 D HA 0.170 4.810 4.640 0.000 0.000 0.235 15 D C -1.897 174.263 176.300 -0.234 0.000 1.068 15 D CA -2.179 51.689 54.000 -0.221 0.000 0.832 15 D CB 1.978 42.605 40.800 -0.290 0.000 1.101 15 D HN -0.088 nan 8.370 nan 0.000 0.515 16 P HA -0.179 nan 4.420 nan 0.000 0.216 16 P C 0.818 178.018 177.300 -0.167 0.000 1.157 16 P CA 1.511 64.526 63.100 -0.142 0.000 0.880 16 P CB 0.517 32.158 31.700 -0.098 0.000 0.791 17 Q N -1.934 117.757 119.800 -0.182 0.000 2.259 17 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 17 Q C 1.982 177.819 176.000 -0.272 0.000 0.938 17 Q CA 0.562 56.251 55.803 -0.189 0.000 0.872 17 Q CB -1.165 27.484 28.738 -0.149 0.000 0.971 17 Q HN 0.075 nan 8.270 nan 0.000 0.494 18 L N 1.324 122.317 121.223 -0.384 0.000 2.083 18 L HA -0.162 4.178 4.340 0.000 0.000 0.209 18 L C 2.025 178.398 176.870 -0.828 0.000 1.083 18 L CA 1.756 56.221 54.840 -0.625 0.000 0.752 18 L CB -0.406 41.176 42.059 -0.795 0.000 0.899 18 L HN 0.241 nan 8.230 nan 0.000 0.433 19 R N -0.953 119.121 120.500 -0.710 0.000 2.285 19 R HA -0.107 4.233 4.340 0.000 0.000 0.213 19 R C 1.732 177.874 176.300 -0.262 0.000 1.068 19 R CA 1.038 56.797 56.100 -0.569 0.000 1.004 19 R CB -0.775 29.310 30.300 -0.357 0.000 0.873 19 R HN 0.339 nan 8.270 nan 0.000 0.467 20 L N 1.041 122.128 121.223 -0.226 0.000 2.551 20 L HA 0.165 4.505 4.340 0.000 0.000 0.228 20 L C 0.736 177.519 176.870 -0.146 0.000 1.153 20 L CA 0.357 55.137 54.840 -0.101 0.000 0.851 20 L CB -0.179 41.849 42.059 -0.052 0.000 0.959 20 L HN 0.163 nan 8.230 nan 0.000 0.451 21 I N 0.002 120.437 120.570 -0.225 0.000 2.412 21 I HA 0.286 4.456 4.170 0.000 0.000 0.296 21 I C -2.166 173.892 176.117 -0.098 0.000 0.987 21 I CA -2.297 58.770 61.300 -0.388 0.000 1.180 21 I CB 1.412 39.269 38.000 -0.239 0.000 1.340 21 I HN -0.316 nan 8.210 nan 0.000 0.455 22 P HA -0.132 nan 4.420 nan 0.000 0.260 22 P C 0.628 178.042 177.300 0.189 0.000 1.185 22 P CA 0.206 63.342 63.100 0.061 0.000 0.763 22 P CB 0.343 32.068 31.700 0.042 0.000 0.776 23 W N 5.731 127.036 121.300 0.008 0.000 2.305 23 W HA -0.289 4.371 4.660 0.000 0.000 0.308 23 W C 1.280 177.795 176.519 -0.006 0.000 1.226 23 W CA 1.555 58.830 57.345 -0.117 0.000 1.253 23 W CB -0.247 29.129 29.460 -0.139 0.000 1.146 23 W HN 0.315 nan 8.180 nan 0.000 0.507 24 I N -0.519 120.073 120.570 0.035 0.000 2.163 24 I HA -0.309 3.861 4.170 0.000 0.000 0.243 24 I C 2.333 178.386 176.117 -0.106 0.000 1.085 24 I CA 1.386 62.639 61.300 -0.078 0.000 1.347 24 I CB -1.612 36.407 38.000 0.031 0.000 1.044 24 I HN -0.122 nan 8.210 nan 0.000 0.408 25 L N 0.324 121.558 121.223 0.019 0.000 2.079 25 L HA -0.196 4.144 4.340 0.000 0.000 0.210 25 L C 2.386 179.359 176.870 0.172 0.000 1.081 25 L CA 1.815 56.715 54.840 0.101 0.000 0.752 25 L CB -1.066 41.113 42.059 0.201 0.000 0.896 25 L HN 0.602 nan 8.230 nan 0.000 0.433 26 W N 0.265 121.484 121.300 -0.134 0.000 2.436 26 W HA -0.129 4.531 4.660 0.000 0.000 0.284 26 W C 1.942 178.099 176.519 -0.603 0.000 1.225 26 W CA 1.259 58.447 57.345 -0.262 0.000 1.271 26 W CB 0.209 29.390 29.460 -0.464 0.000 1.114 26 W HN 0.286 nan 8.180 nan 0.000 0.559 27 E N 0.113 119.855 120.200 -0.763 0.000 2.086 27 E HA -0.147 4.203 4.350 0.000 0.000 0.190 27 E C 1.590 177.802 176.600 -0.647 0.000 0.975 27 E CA 1.221 56.997 56.400 -1.040 0.000 0.813 27 E CB -0.107 29.147 29.700 -0.742 0.000 0.768 27 E HN 0.339 nan 8.360 nan 0.000 0.457 28 N N 0.590 119.070 118.700 -0.367 0.000 2.333 28 N HA -0.006 4.735 4.740 0.000 0.000 0.183 28 N C 1.768 177.143 175.510 -0.225 0.000 1.030 28 N CA 0.329 53.242 53.050 -0.229 0.000 0.867 28 N CB 0.031 38.431 38.487 -0.144 0.000 1.027 28 N HN -0.022 nan 8.380 nan 0.000 0.435 29 L N -0.618 120.470 121.223 -0.226 0.000 2.034 29 L HA 0.106 4.447 4.340 0.000 0.000 0.203 29 L C 1.138 177.751 176.870 -0.427 0.000 1.074 29 L CA 1.300 55.959 54.840 -0.302 0.000 0.748 29 L CB -0.149 41.714 42.059 -0.325 0.000 0.905 29 L HN 0.069 nan 8.230 nan 0.000 0.439 30 F N 0.134 119.855 119.950 -0.382 0.000 2.604 30 F HA -0.013 4.514 4.527 0.000 0.000 0.298 30 F C 1.063 176.440 175.800 -0.705 0.000 1.131 30 F CA 0.396 58.048 58.000 -0.579 0.000 1.457 30 F CB -0.296 38.289 39.000 -0.691 0.000 1.095 30 F HN 0.205 nan 8.300 nan 0.000 0.574 31 Q N 0.470 119.996 119.800 -0.456 0.000 2.453 31 Q HA -0.302 4.038 4.340 0.000 0.000 0.294 31 Q C -0.327 175.505 176.000 -0.279 0.000 1.295 31 Q CA 0.778 56.407 55.803 -0.290 0.000 0.853 31 Q CB -2.287 26.487 28.738 0.060 0.000 1.193 31 Q HN 0.627 nan 8.270 nan 0.000 0.461 32 H N -3.922 114.608 119.070 -0.900 0.000 3.047 32 H HA -0.220 4.336 4.556 0.000 0.000 0.263 32 H C -0.263 174.746 175.328 -0.532 0.000 1.168 32 H CA 1.712 57.166 56.048 -0.991 0.000 1.152 32 H CB -2.301 27.110 29.762 -0.584 0.000 1.278 32 H HN 0.575 nan 8.280 nan 0.000 0.339 33 F N -0.950 118.566 119.950 -0.724 0.000 2.619 33 F HA 0.755 5.282 4.527 0.000 0.000 0.308 33 F C -1.440 174.351 175.800 -0.017 0.000 1.097 33 F CA -1.453 56.461 58.000 -0.144 0.000 0.953 33 F CB 1.747 40.740 39.000 -0.013 0.000 1.287 33 F HN -0.065 nan 8.300 nan 0.000 0.446 34 I N 2.501 123.213 120.570 0.236 0.000 2.802 34 I HA 0.601 4.772 4.170 0.000 0.000 0.298 34 I C -0.824 175.451 176.117 0.264 0.000 1.176 34 I CA -0.651 60.735 61.300 0.144 0.000 1.025 34 I CB 2.467 40.640 38.000 0.289 0.000 1.243 34 I HN 0.991 nan 8.210 nan 0.000 0.424 35 S N 4.966 120.794 115.700 0.213 0.000 2.646 35 S HA 0.587 5.057 4.470 0.000 0.000 0.276 35 S C 0.969 175.665 174.600 0.161 0.000 1.222 35 S CA 0.028 58.359 58.200 0.219 0.000 1.014 35 S CB 1.763 65.090 63.200 0.212 0.000 0.991 35 S HN 0.844 nan 8.310 nan 0.000 0.533 36 A N 1.851 124.755 122.820 0.139 0.000 1.902 36 A HA -0.118 4.202 4.320 0.000 0.000 0.217 36 A C 2.044 179.690 177.584 0.103 0.000 1.181 36 A CA 1.993 54.094 52.037 0.107 0.000 0.623 36 A CB -1.561 17.494 19.000 0.091 0.000 0.818 36 A HN 0.953 nan 8.150 nan 0.000 0.443 37 N N -0.052 118.717 118.700 0.115 0.000 2.166 37 N HA -0.175 4.565 4.740 0.000 0.000 0.186 37 N C 1.585 177.175 175.510 0.133 0.000 1.019 37 N CA 2.013 55.134 53.050 0.119 0.000 0.856 37 N CB -0.277 38.284 38.487 0.124 0.000 0.993 37 N HN 0.647 nan 8.380 nan 0.000 0.426 38 E N -0.424 119.861 120.200 0.142 0.000 2.107 38 E HA -0.070 4.280 4.350 0.000 0.000 0.191 38 E C 1.930 178.596 176.600 0.110 0.000 0.982 38 E CA 0.782 57.270 56.400 0.147 0.000 0.809 38 E CB -0.067 29.732 29.700 0.165 0.000 0.756 38 E HN 0.383 nan 8.360 nan 0.000 0.459 39 L N 0.649 121.927 121.223 0.091 0.000 2.131 39 L HA -0.167 4.173 4.340 0.000 0.000 0.210 39 L C 2.585 179.486 176.870 0.051 0.000 1.092 39 L CA 0.849 55.720 54.840 0.051 0.000 0.759 39 L CB -0.347 41.738 42.059 0.043 0.000 0.903 39 L HN 0.107 nan 8.230 nan 0.000 0.435 40 S N -0.424 115.320 115.700 0.073 0.000 2.399 40 S HA -0.088 4.382 4.470 0.000 0.000 0.231 40 S C 1.232 175.886 174.600 0.091 0.000 1.022 40 S CA 0.489 58.734 58.200 0.076 0.000 0.983 40 S CB -0.070 63.181 63.200 0.085 0.000 0.803 40 S HN 0.037 nan 8.310 nan 0.000 0.480 44 L N 2.966 124.249 121.223 0.100 0.000 2.476 44 L HA 0.523 4.863 4.340 0.000 0.000 0.255 44 L C 1.060 178.013 176.870 0.138 0.000 1.218 44 L CA -0.628 54.265 54.840 0.087 0.000 0.819 44 L CB 0.295 42.390 42.059 0.059 0.000 1.119 44 L HN 0.351 nan 8.230 nan 0.000 0.485 45 S N -0.972 114.762 115.700 0.057 0.000 2.593 45 S HA -0.005 4.465 4.470 0.000 0.000 0.269 45 S C 0.729 175.251 174.600 -0.131 0.000 1.334 45 S CA -0.424 57.798 58.200 0.037 0.000 1.015 45 S CB 0.446 63.648 63.200 0.004 0.000 0.912 45 S HN 0.557 nan 8.310 nan 0.000 0.541 46 Y N 1.809 121.830 120.300 -0.466 0.000 2.151 46 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 46 Y C 2.268 177.977 175.900 -0.319 0.000 1.166 46 Y CA 2.273 59.916 58.100 -0.760 0.000 1.163 46 Y CB -0.483 37.618 38.460 -0.598 0.000 0.974 46 Y HN 0.730 nan 8.280 nan 0.000 0.511 47 K N 0.657 120.916 120.400 -0.235 0.000 2.026 47 K HA -0.170 4.150 4.320 0.000 0.000 0.208 47 K C 2.000 178.501 176.600 -0.165 0.000 1.048 47 K CA 2.177 58.345 56.287 -0.198 0.000 0.929 47 K CB -0.251 32.214 32.500 -0.058 0.000 0.713 47 K HN 0.559 nan 8.250 nan 0.000 0.439 48 E N -0.656 119.469 120.200 -0.125 0.000 2.072 48 E HA -0.116 4.234 4.350 0.000 0.000 0.190 48 E C 1.991 178.569 176.600 -0.037 0.000 0.982 48 E CA 0.848 57.203 56.400 -0.074 0.000 0.803 48 E CB -0.157 29.505 29.700 -0.064 0.000 0.755 48 E HN 0.359 nan 8.360 nan 0.000 0.453 49 A N 1.971 124.726 122.820 -0.108 0.000 1.865 49 A HA -0.203 4.118 4.320 0.000 0.000 0.217 49 A C 2.186 179.729 177.584 -0.068 0.000 1.191 49 A CA 1.213 53.207 52.037 -0.071 0.000 0.623 49 A CB -0.565 18.376 19.000 -0.099 0.000 0.826 49 A HN 0.126 nan 8.150 nan 0.000 0.444 50 I N -0.355 120.051 120.570 -0.274 0.000 2.335 50 I HA -0.227 3.943 4.170 0.000 0.000 0.251 50 I C 2.354 178.497 176.117 0.043 0.000 1.129 50 I CA 1.769 62.971 61.300 -0.164 0.000 1.402 50 I CB -1.432 36.304 38.000 -0.440 0.000 1.069 50 I HN 0.549 nan 8.210 nan 0.000 0.424 51 H N 2.153 121.181 119.070 -0.070 0.000 2.256 51 H HA -0.152 4.404 4.556 0.000 0.000 0.299 51 H C 1.936 177.277 175.328 0.022 0.000 1.071 51 H CA 2.215 58.248 56.048 -0.025 0.000 1.280 51 H CB -0.066 29.670 29.762 -0.043 0.000 1.370 51 H HN 0.357 nan 8.280 nan 0.000 0.490 52 I N -1.013 119.733 120.570 0.294 0.000 3.749 52 I HA 0.102 4.272 4.170 0.000 0.000 0.314 52 I C 0.034 176.261 176.117 0.184 0.000 1.267 52 I CA -0.033 61.400 61.300 0.221 0.000 1.169 52 I CB -0.921 37.195 38.000 0.193 0.000 1.009 52 I HN -0.054 nan 8.210 nan 0.000 0.444 53 F N 3.283 123.240 119.950 0.011 0.000 2.471 53 F HA 0.475 5.002 4.527 0.000 0.000 0.365 53 F C -0.528 175.272 175.800 0.000 0.000 1.095 53 F CA -1.456 56.550 58.000 0.010 0.000 1.174 53 F CB 0.544 39.541 39.000 -0.005 0.000 1.105 53 F HN 0.052 nan 8.300 nan 0.000 0.535 54 L N 10.184 131.206 121.223 -0.335 0.000 2.388 54 L HA 0.458 4.798 4.340 0.000 0.000 0.267 54 L C -2.269 174.308 176.870 -0.488 0.000 0.995 54 L CA -2.218 52.362 54.840 -0.432 0.000 0.864 54 L CB 1.247 43.211 42.059 -0.157 0.000 1.216 54 L HN 0.465 nan 8.230 nan 0.000 0.430 55 P HA 0.033 nan 4.420 nan 0.000 0.265 55 P C 0.257 177.493 177.300 -0.107 0.000 1.187 55 P CA 0.110 62.992 63.100 -0.362 0.000 0.766 55 P CB 0.745 32.251 31.700 -0.324 0.000 0.820 56 G N 1.301 110.113 108.800 0.020 0.000 2.712 56 G HA2 0.094 4.054 3.960 0.000 0.000 0.258 56 G HA3 0.094 4.054 3.960 0.000 0.000 0.258 56 G C 1.074 175.981 174.900 0.012 0.000 1.241 56 G CA 0.258 45.377 45.100 0.032 0.000 0.923 56 G HN 0.555 nan 8.290 nan 0.000 0.548 57 T N -1.341 113.224 114.554 0.017 0.000 3.031 57 T HA 0.145 4.495 4.350 0.000 0.000 0.254 57 T C 1.181 175.894 174.700 0.022 0.000 1.060 57 T CA 0.856 62.962 62.100 0.009 0.000 1.135 57 T CB -0.209 68.662 68.868 0.006 0.000 0.896 57 T HN 0.431 nan 8.240 nan 0.000 0.472 58 K N 1.525 121.946 120.400 0.034 0.000 2.148 58 K HA 0.413 4.733 4.320 0.000 0.000 0.239 58 K C -0.036 176.600 176.600 0.058 0.000 1.018 58 K CA -0.898 55.413 56.287 0.040 0.000 0.923 58 K CB 0.328 32.849 32.500 0.036 0.000 1.117 58 K HN 0.061 nan 8.250 nan 0.000 0.477 62 Q N 1.270 121.140 119.800 0.117 0.000 2.152 62 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 62 Q C 2.251 178.355 176.000 0.174 0.000 0.985 62 Q CA 1.987 57.889 55.803 0.166 0.000 0.863 62 Q CB 0.054 28.878 28.738 0.144 0.000 0.904 62 Q HN 0.113 nan 8.270 nan 0.000 0.422 63 V N 0.746 120.734 119.914 0.124 0.000 2.270 63 V HA -0.284 3.837 4.120 0.000 0.000 0.245 63 V C 2.200 178.326 176.094 0.054 0.000 1.043 63 V CA 1.912 64.272 62.300 0.099 0.000 1.014 63 V CB -0.568 31.284 31.823 0.048 0.000 0.645 63 V HN 0.318 nan 8.190 nan 0.000 0.447 64 R N -0.118 120.356 120.500 -0.043 0.000 2.094 64 R HA -0.250 4.090 4.340 0.000 0.000 0.239 64 R C 2.451 178.900 176.300 0.249 0.000 1.137 64 R CA 2.114 58.186 56.100 -0.048 0.000 0.943 64 R CB -0.511 29.756 30.300 -0.055 0.000 0.850 64 R HN 0.622 nan 8.270 nan 0.000 0.433 65 Q N 0.307 120.240 119.800 0.220 0.000 2.014 65 Q HA -0.211 4.130 4.340 0.000 0.000 0.207 65 Q C 2.211 178.317 176.000 0.177 0.000 0.993 65 Q CA 1.452 57.392 55.803 0.228 0.000 0.850 65 Q CB -0.319 28.616 28.738 0.328 0.000 0.916 65 Q HN 0.173 nan 8.270 nan 0.000 0.417 66 L N 0.745 122.093 121.223 0.207 0.000 2.079 66 L HA -0.188 4.152 4.340 0.000 0.000 0.210 66 L C 1.990 179.020 176.870 0.268 0.000 1.081 66 L CA 1.623 56.594 54.840 0.218 0.000 0.752 66 L CB -0.461 41.766 42.059 0.279 0.000 0.896 66 L HN 0.219 nan 8.230 nan 0.000 0.433 67 L N -2.297 119.120 121.223 0.323 0.000 2.027 67 L HA -0.250 4.090 4.340 0.000 0.000 0.206 67 L C 2.622 179.813 176.870 0.535 0.000 1.074 67 L CA 1.255 56.376 54.840 0.470 0.000 0.745 67 L CB -0.894 41.519 42.059 0.590 0.000 0.898 67 L HN 0.314 nan 8.230 nan 0.000 0.433 68 C N 0.089 119.655 119.300 0.442 0.000 2.398 68 C HA -0.186 4.274 4.460 0.000 0.000 0.276 68 C C 2.801 177.896 174.990 0.174 0.000 1.222 68 C CA 0.724 59.914 59.018 0.286 0.000 1.746 68 C CB -0.838 27.036 27.740 0.224 0.000 2.039 68 C HN 0.397 nan 8.230 nan 0.000 0.470 69 L N -0.854 120.454 121.223 0.142 0.000 1.976 69 L HA -0.173 4.167 4.340 0.000 0.000 0.209 69 L C 2.472 179.407 176.870 0.108 0.000 1.071 69 L CA 2.067 56.980 54.840 0.122 0.000 0.746 69 L CB -1.063 41.014 42.059 0.030 0.000 0.890 69 L HN 0.358 nan 8.230 nan 0.000 0.432 70 Y N 0.123 120.408 120.300 -0.024 0.000 1.997 70 Y HA -0.414 4.136 4.550 0.000 0.000 0.265 70 Y C 2.485 178.311 175.900 -0.124 0.000 1.193 70 Y CA 2.057 60.071 58.100 -0.144 0.000 1.106 70 Y CB -0.796 37.530 38.460 -0.222 0.000 0.940 70 Y HN 0.077 nan 8.280 nan 0.000 0.494 71 Y N -0.600 119.735 120.300 0.059 0.000 2.483 71 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 71 Y C 2.352 178.161 175.900 -0.152 0.000 1.143 71 Y CA 0.950 59.023 58.100 -0.046 0.000 1.289 71 Y CB -0.636 37.894 38.460 0.118 0.000 0.983 71 Y HN 0.318 nan 8.280 nan 0.000 0.556 72 A N -2.033 120.722 122.820 -0.108 0.000 2.140 72 A HA 0.095 4.415 4.320 0.000 0.000 0.209 72 A C 1.327 178.612 177.584 -0.498 0.000 1.181 72 A CA 0.605 52.432 52.037 -0.350 0.000 0.824 72 A CB -0.013 18.668 19.000 -0.532 0.000 0.879 72 A HN 0.416 nan 8.150 nan 0.000 0.480 73 H N -3.884 115.140 119.070 -0.077 0.000 3.400 73 H HA 0.093 4.649 4.556 0.000 0.000 0.251 73 H C 1.347 176.509 175.328 -0.277 0.000 1.040 73 H CA 0.342 56.309 56.048 -0.134 0.000 1.175 73 H CB -0.268 29.477 29.762 -0.027 0.000 1.487 73 H HN 0.519 nan 8.280 nan 0.000 0.505 74 Y N 3.919 124.010 120.300 -0.349 0.000 2.298 74 Y HA -0.296 4.254 4.550 0.000 0.000 0.287 74 Y C 1.981 177.684 175.900 -0.327 0.000 1.164 74 Y CA 2.086 59.912 58.100 -0.458 0.000 1.229 74 Y CB 0.061 38.057 38.460 -0.774 0.000 0.977 74 Y HN 0.364 nan 8.280 nan 0.000 0.538 75 N N -0.591 117.988 118.700 -0.202 0.000 2.207 75 N HA -0.126 4.614 4.740 0.000 0.000 0.182 75 N C 0.831 176.220 175.510 -0.202 0.000 1.020 75 N CA 0.682 53.633 53.050 -0.165 0.000 0.858 75 N CB -0.512 37.928 38.487 -0.078 0.000 0.991 75 N HN -0.128 nan 8.380 nan 0.000 0.427 76 R N 1.653 122.049 120.500 -0.173 0.000 3.572 76 R HA 0.053 4.393 4.340 0.000 0.000 0.186 76 R C -0.488 175.673 176.300 -0.232 0.000 1.727 76 R CA 0.010 56.020 56.100 -0.151 0.000 1.267 76 R CB -1.916 28.341 30.300 -0.072 0.000 1.318 76 R HN 0.410 nan 8.270 nan 0.000 0.718 77 N N 0.193 118.747 118.700 -0.243 0.000 2.685 77 N HA -0.264 4.476 4.740 0.000 0.000 0.251 77 N C -0.599 174.702 175.510 -0.348 0.000 1.020 77 N CA 1.281 54.174 53.050 -0.262 0.000 0.762 77 N CB -0.385 38.001 38.487 -0.169 0.000 0.958 77 N HN 0.488 nan 8.380 nan 0.000 0.539 78 A N 0.090 122.609 122.820 -0.502 0.000 2.937 78 A HA 0.278 4.598 4.320 0.000 0.000 0.338 78 A C 0.630 177.803 177.584 -0.685 0.000 1.273 78 A CA -0.611 51.037 52.037 -0.650 0.000 0.937 78 A CB 0.434 18.857 19.000 -0.960 0.000 1.133 78 A HN 0.255 nan 8.150 nan 0.000 0.491 79 K N 0.866 120.961 120.400 -0.510 0.000 2.681 79 K HA 0.084 4.404 4.320 0.000 0.000 0.211 79 K C 0.757 177.259 176.600 -0.164 0.000 1.075 79 K CA 0.142 56.194 56.287 -0.392 0.000 1.141 79 K CB 0.296 32.631 32.500 -0.274 0.000 0.896 79 K HN 0.862 nan 8.250 nan 0.000 0.470 80 Q N -0.236 119.436 119.800 -0.213 0.000 2.112 80 Q HA 0.082 4.422 4.340 0.000 0.000 0.222 80 Q C 1.210 177.182 176.000 -0.045 0.000 0.798 80 Q CA -0.095 55.671 55.803 -0.062 0.000 1.060 80 Q CB 0.220 28.941 28.738 -0.028 0.000 1.184 80 Q HN 0.153 nan 8.270 nan 0.000 0.475 81 L N 0.228 121.306 121.223 -0.241 0.000 2.046 81 L HA 0.048 4.388 4.340 0.000 0.000 0.208 81 L C 1.422 178.235 176.870 -0.096 0.000 1.077 81 L CA 1.939 56.645 54.840 -0.223 0.000 0.747 81 L CB -0.509 41.227 42.059 -0.538 0.000 0.896 81 L HN 0.410 nan 8.230 nan 0.000 0.432 82 W N -0.851 120.561 121.300 0.186 0.000 2.358 82 W HA -0.151 4.509 4.660 0.000 0.000 0.303 82 W C 2.997 179.612 176.519 0.161 0.000 1.208 82 W CA 0.908 58.346 57.345 0.155 0.000 1.274 82 W CB -0.945 28.582 29.460 0.111 0.000 1.138 82 W HN 0.212 nan 8.180 nan 0.000 0.515 83 S N 0.451 116.346 115.700 0.325 0.000 2.343 83 S HA -0.218 4.252 4.470 0.000 0.000 0.219 83 S C 1.626 176.372 174.600 0.242 0.000 1.033 83 S CA 1.914 60.264 58.200 0.248 0.000 1.014 83 S CB -0.640 62.665 63.200 0.175 0.000 0.915 83 S HN 0.132 nan 8.310 nan 0.000 0.435 84 D N 1.144 121.669 120.400 0.207 0.000 2.149 84 D HA -0.070 4.570 4.640 0.000 0.000 0.198 84 D C 2.161 178.597 176.300 0.228 0.000 0.990 84 D CA 1.268 55.380 54.000 0.187 0.000 0.839 84 D CB -0.430 40.478 40.800 0.181 0.000 0.948 84 D HN 0.505 nan 8.370 nan 0.000 0.460 85 A N 0.535 123.522 122.820 0.279 0.000 1.902 85 A HA -0.210 4.110 4.320 0.000 0.000 0.217 85 A C 2.080 179.846 177.584 0.303 0.000 1.181 85 A CA 1.438 53.688 52.037 0.354 0.000 0.623 85 A CB -0.844 18.375 19.000 0.365 0.000 0.818 85 A HN 0.357 nan 8.150 nan 0.000 0.443 86 H N -0.098 119.092 119.070 0.199 0.000 2.462 86 H HA 0.021 4.577 4.556 0.000 0.000 0.292 86 H C 1.690 177.072 175.328 0.091 0.000 1.049 86 H CA 1.545 57.672 56.048 0.132 0.000 1.334 86 H CB 0.070 29.903 29.762 0.119 0.000 1.404 86 H HN 0.485 nan 8.280 nan 0.000 0.544 87 K N 0.189 120.643 120.400 0.089 0.000 2.155 87 K HA -0.049 4.271 4.320 0.000 0.000 0.203 87 K C 2.122 178.699 176.600 -0.040 0.000 1.052 87 K CA 0.539 56.835 56.287 0.014 0.000 0.948 87 K CB 0.296 32.840 32.500 0.073 0.000 0.728 87 K HN 0.050 nan 8.250 nan 0.000 0.448 88 K N -0.538 119.862 120.400 0.001 0.000 2.366 88 K HA -0.002 4.319 4.320 0.000 0.000 0.198 88 K C 1.098 177.610 176.600 -0.146 0.000 1.044 88 K CA 0.986 57.230 56.287 -0.073 0.000 0.973 88 K CB 0.821 33.289 32.500 -0.053 0.000 0.767 88 K HN 0.424 nan 8.250 nan 0.000 0.475 89 G N 0.754 109.480 108.800 -0.123 0.000 2.200 89 G HA2 -0.114 3.846 3.960 0.000 0.000 0.145 89 G HA3 -0.114 3.846 3.960 0.000 0.000 0.145 89 G C -0.090 174.764 174.900 -0.076 0.000 1.021 89 G CA -0.628 44.391 45.100 -0.135 0.000 0.720 89 G HN 0.048 nan 8.290 nan 0.000 0.494 90 I N 1.946 122.519 120.570 0.005 0.000 2.496 90 I HA 0.187 4.357 4.170 0.000 0.000 0.285 90 I C 1.125 177.280 176.117 0.064 0.000 1.080 90 I CA -0.147 61.206 61.300 0.090 0.000 1.404 90 I CB 0.690 38.824 38.000 0.223 0.000 1.403 90 I HN 0.098 nan 8.210 nan 0.000 0.539 91 K N 4.113 124.537 120.400 0.040 0.000 2.485 91 K HA 0.016 4.336 4.320 0.000 0.000 0.277 91 K C 1.228 177.839 176.600 0.018 0.000 0.990 91 K CA -0.070 56.224 56.287 0.013 0.000 0.994 91 K CB 0.536 33.024 32.500 -0.020 0.000 0.906 91 K HN 0.517 nan 8.250 nan 0.000 0.488 92 S N 2.123 117.840 115.700 0.029 0.000 2.399 92 S HA -0.175 4.295 4.470 0.000 0.000 0.231 92 S C 1.620 176.114 174.600 -0.176 0.000 1.022 92 S CA 1.605 59.800 58.200 -0.008 0.000 0.983 92 S CB -0.170 63.024 63.200 -0.011 0.000 0.803 92 S HN 0.734 nan 8.310 nan 0.000 0.480 93 E N 0.998 121.028 120.200 -0.282 0.000 2.152 93 E HA -0.060 4.290 4.350 0.000 0.000 0.192 93 E C 1.799 177.778 176.600 -1.036 0.000 0.983 93 E CA 1.039 57.062 56.400 -0.630 0.000 0.818 93 E CB -0.450 28.888 29.700 -0.604 0.000 0.758 93 E HN 0.349 nan 8.360 nan 0.000 0.467 94 V N 1.801 121.390 119.914 -0.541 0.000 2.427 94 V HA -0.212 3.908 4.120 0.000 0.000 0.248 94 V C 2.352 178.366 176.094 -0.132 0.000 1.051 94 V CA 1.429 63.577 62.300 -0.253 0.000 1.048 94 V CB -0.420 31.412 31.823 0.015 0.000 0.666 94 V HN 0.270 nan 8.190 nan 0.000 0.456 95 I N -0.947 119.547 120.570 -0.127 0.000 2.439 95 I HA -0.227 3.943 4.170 0.000 0.000 0.251 95 I C 2.524 178.483 176.117 -0.263 0.000 1.139 95 I CA 1.133 62.369 61.300 -0.107 0.000 1.438 95 I CB -0.424 37.545 38.000 -0.053 0.000 1.085 95 I HN 0.384 nan 8.210 nan 0.000 0.427 96 C N 0.552 119.673 119.300 -0.298 0.000 2.475 96 C HA -0.106 4.354 4.460 0.000 0.000 0.279 96 C C 2.762 177.692 174.990 -0.099 0.000 1.322 96 C CA 0.335 59.201 59.018 -0.254 0.000 1.734 96 C CB -0.895 26.689 27.740 -0.260 0.000 2.005 96 C HN 0.400 nan 8.230 nan 0.000 0.495 97 F N 0.783 120.685 119.950 -0.081 0.000 2.134 97 F HA -0.040 4.487 4.527 0.000 0.000 0.299 97 F C 2.411 178.155 175.800 -0.093 0.000 1.097 97 F CA 1.228 59.189 58.000 -0.066 0.000 1.264 97 F CB -1.547 37.430 39.000 -0.040 0.000 1.001 97 F HN 0.009 nan 8.300 nan 0.000 0.479 98 V N -0.091 119.867 119.914 0.074 0.000 2.913 98 V HA -0.212 3.908 4.120 0.000 0.000 0.260 98 V C 2.420 178.382 176.094 -0.220 0.000 1.098 98 V CA 1.348 63.620 62.300 -0.046 0.000 1.121 98 V CB -1.250 30.572 31.823 -0.001 0.000 0.714 98 V HN 0.332 nan 8.190 nan 0.000 0.487 99 A N -0.023 122.642 122.820 -0.258 0.000 1.898 99 A HA 0.079 4.399 4.320 0.000 0.000 0.214 99 A C 2.348 179.808 177.584 -0.206 0.000 1.183 99 A CA 1.496 53.331 52.037 -0.336 0.000 0.622 99 A CB -0.504 18.285 19.000 -0.350 0.000 0.824 99 A HN 0.526 nan 8.150 nan 0.000 0.444 100 A N -0.460 122.307 122.820 -0.088 0.000 2.067 100 A HA 0.150 4.470 4.320 0.000 0.000 0.217 100 A C 1.996 179.644 177.584 0.106 0.000 1.156 100 A CA 1.000 53.031 52.037 -0.010 0.000 0.683 100 A CB -0.462 18.539 19.000 0.001 0.000 0.808 100 A HN 0.482 nan 8.150 nan 0.000 0.455 101 I N -0.235 120.361 120.570 0.044 0.000 2.206 101 I HA -0.168 4.002 4.170 0.000 0.000 0.239 101 I C 2.867 179.093 176.117 0.182 0.000 1.078 101 I CA 1.836 63.191 61.300 0.091 0.000 1.367 101 I CB -0.497 37.539 38.000 0.060 0.000 1.078 101 I HN 0.484 nan 8.210 nan 0.000 0.413 102 T N -1.809 112.731 114.554 -0.023 0.000 3.014 102 T HA 0.131 4.481 4.350 0.000 0.000 0.263 102 T C 1.635 176.183 174.700 -0.252 0.000 1.078 102 T CA 0.816 62.861 62.100 -0.092 0.000 1.135 102 T CB 0.229 68.732 68.868 -0.608 0.000 0.895 102 T HN 0.591 nan 8.240 nan 0.000 0.480 103 G N 0.233 108.746 108.800 -0.479 0.000 2.157 103 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 103 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 103 G C 0.384 175.128 174.900 -0.259 0.000 0.979 103 G CA -0.115 44.536 45.100 -0.749 0.000 0.650 103 G HN 0.903 nan 8.290 nan 0.000 0.529 104 C N 2.813 121.961 119.300 -0.253 0.000 2.663 104 C HA 0.534 4.994 4.460 0.000 0.000 0.398 104 C C 2.429 177.341 174.990 -0.129 0.000 1.356 104 C CA 0.752 59.686 59.018 -0.140 0.000 1.629 104 C CB -0.796 26.866 27.740 -0.130 0.000 2.402 104 C HN 0.992 nan 8.230 nan 0.000 0.598 105 S N 4.073 119.764 115.700 -0.014 0.000 2.356 105 S HA -0.173 4.297 4.470 0.000 0.000 0.223 105 S C 2.003 176.582 174.600 -0.034 0.000 1.032 105 S CA 1.607 59.805 58.200 -0.004 0.000 1.005 105 S CB -0.849 62.383 63.200 0.052 0.000 0.867 105 S HN 1.166 nan 8.310 nan 0.000 0.449 106 S N 3.087 118.831 115.700 0.072 0.000 2.420 106 S HA -0.091 4.379 4.470 0.000 0.000 0.237 106 S C 2.024 176.563 174.600 -0.103 0.000 1.023 106 S CA 1.078 59.359 58.200 0.136 0.000 0.991 106 S CB -1.122 62.329 63.200 0.418 0.000 0.792 106 S HN 0.870 nan 8.310 nan 0.000 0.488 107 A N 2.304 124.830 122.820 -0.490 0.000 1.873 107 A HA 0.001 4.321 4.320 0.000 0.000 0.218 107 A C 2.359 179.549 177.584 -0.657 0.000 1.193 107 A CA 1.793 53.047 52.037 -1.305 0.000 0.629 107 A CB -0.977 17.197 19.000 -1.378 0.000 0.826 107 A HN 0.572 nan 8.150 nan 0.000 0.447 108 L N -0.769 120.225 121.223 -0.380 0.000 2.217 108 L HA -0.139 4.201 4.340 0.000 0.000 0.211 108 L C 2.052 178.833 176.870 -0.148 0.000 1.107 108 L CA 0.962 55.662 54.840 -0.233 0.000 0.783 108 L CB -0.608 41.356 42.059 -0.159 0.000 0.919 108 L HN 0.312 nan 8.230 nan 0.000 0.442 109 D N -0.202 120.133 120.400 -0.108 0.000 2.092 109 D HA -0.176 4.464 4.640 0.000 0.000 0.193 109 D C 2.152 178.430 176.300 -0.038 0.000 0.994 109 D CA 1.895 55.870 54.000 -0.043 0.000 0.828 109 D CB -0.349 40.454 40.800 0.005 0.000 0.963 109 D HN 0.200 nan 8.370 nan 0.000 0.450 110 T N 1.281 115.819 114.554 -0.027 0.000 2.720 110 T HA -0.112 4.238 4.350 0.000 0.000 0.268 110 T C 2.114 176.773 174.700 -0.068 0.000 1.037 110 T CA 0.539 62.642 62.100 0.006 0.000 1.144 110 T CB -0.304 68.631 68.868 0.112 0.000 0.864 110 T HN 0.144 nan 8.240 nan 0.000 0.444 111 L N 0.435 121.585 121.223 -0.122 0.000 2.275 111 L HA -0.079 4.261 4.340 0.000 0.000 0.215 111 L C 2.491 179.293 176.870 -0.113 0.000 1.119 111 L CA 0.602 55.353 54.840 -0.149 0.000 0.790 111 L CB -0.572 41.388 42.059 -0.165 0.000 0.919 111 L HN 0.396 nan 8.230 nan 0.000 0.443 112 C N -0.100 119.151 119.300 -0.082 0.000 2.430 112 C HA -0.094 4.366 4.460 0.000 0.000 0.288 112 C C 1.756 176.717 174.990 -0.049 0.000 1.448 112 C CA 0.064 59.048 59.018 -0.056 0.000 1.784 112 C CB -1.010 26.707 27.740 -0.039 0.000 1.776 112 C HN 0.295 nan 8.230 nan 0.000 0.547 113 L N 0.282 121.469 121.223 -0.060 0.000 2.968 113 L HA 0.352 4.693 4.340 0.000 0.000 0.235 113 L C 0.204 177.031 176.870 -0.072 0.000 1.323 113 L CA 0.800 55.610 54.840 -0.050 0.000 1.159 113 L CB -0.779 41.257 42.059 -0.038 0.000 1.523 113 L HN 0.304 nan 8.230 nan 0.000 0.468 118 D N 1.322 121.713 120.400 -0.014 0.000 2.440 118 D HA 0.207 4.847 4.640 0.000 0.000 0.216 118 D C 1.211 177.496 176.300 -0.025 0.000 1.150 118 D CA 0.406 54.395 54.000 -0.017 0.000 0.832 118 D CB 0.634 41.427 40.800 -0.012 0.000 0.992 118 D HN 0.712 nan 8.370 nan 0.000 0.502 119 E N -0.051 120.132 120.200 -0.028 0.000 2.431 119 E HA 0.094 4.444 4.350 0.000 0.000 0.200 119 E C 1.499 178.078 176.600 -0.035 0.000 0.995 119 E CA 0.165 56.541 56.400 -0.041 0.000 0.915 119 E CB 0.005 29.678 29.700 -0.044 0.000 0.930 119 E HN 0.195 nan 8.360 nan 0.000 0.496 120 I N 0.909 121.467 120.570 -0.021 0.000 2.233 120 I HA -0.157 4.013 4.170 0.000 0.000 0.243 120 I C 2.327 178.436 176.117 -0.014 0.000 1.093 120 I CA 0.646 61.943 61.300 -0.005 0.000 1.380 120 I CB -0.033 37.969 38.000 0.003 0.000 1.067 120 I HN 0.133 nan 8.210 nan 0.000 0.413 121 V N 1.372 121.270 119.914 -0.027 0.000 2.828 121 V HA -0.150 3.971 4.120 0.000 0.000 0.260 121 V C 1.519 177.573 176.094 -0.067 0.000 1.101 121 V CA 1.312 63.584 62.300 -0.046 0.000 1.123 121 V CB -0.627 31.172 31.823 -0.039 0.000 0.704 121 V HN 0.178 nan 8.190 nan 0.000 0.493 126 A N 1.490 124.279 122.820 -0.052 0.000 2.899 126 A HA 0.291 4.611 4.320 0.000 0.000 0.287 126 A C 0.319 178.017 177.584 0.190 0.000 1.715 126 A CA 0.230 52.413 52.037 0.243 0.000 1.393 126 A CB -0.258 18.982 19.000 0.399 0.000 1.070 126 A HN 0.293 nan 8.150 nan 0.000 0.587 127 E N 0.638 120.900 120.200 0.104 0.000 2.365 127 E HA -0.288 4.062 4.350 0.000 0.000 0.237 127 E C -0.014 176.562 176.600 -0.041 0.000 1.238 127 E CA 1.251 57.650 56.400 -0.001 0.000 0.718 127 E CB -1.936 27.723 29.700 -0.069 0.000 1.218 127 E HN 0.998 nan 8.360 nan 0.000 0.387 128 N N -0.888 117.750 118.700 -0.103 0.000 2.681 128 N HA -0.241 4.499 4.740 0.000 0.000 0.265 128 N C -0.678 174.824 175.510 -0.012 0.000 1.157 128 N CA 1.087 54.047 53.050 -0.150 0.000 0.674 128 N CB -1.652 36.817 38.487 -0.029 0.000 0.887 128 N HN 0.448 nan 8.380 nan 0.000 0.557 129 Y N -2.226 118.114 120.300 0.068 0.000 3.721 129 Y HA -0.397 4.154 4.550 0.000 0.000 0.218 129 Y C 1.733 177.726 175.900 0.154 0.000 1.188 129 Y CA 1.223 59.384 58.100 0.101 0.000 1.607 129 Y CB -1.795 36.691 38.460 0.043 0.000 1.496 129 Y HN 0.697 nan 8.280 nan 0.000 0.626 130 Q N 0.700 120.610 119.800 0.184 0.000 2.135 130 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 130 Q C 2.396 178.467 176.000 0.118 0.000 0.981 130 Q CA 1.523 57.365 55.803 0.065 0.000 0.856 130 Q CB -0.128 28.485 28.738 -0.208 0.000 0.902 130 Q HN 0.679 nan 8.270 nan 0.000 0.425 131 A N 0.094 123.093 122.820 0.300 0.000 1.986 131 A HA -0.214 4.106 4.320 0.000 0.000 0.220 131 A C 1.784 179.489 177.584 0.202 0.000 1.171 131 A CA 1.397 53.617 52.037 0.305 0.000 0.640 131 A CB -0.872 18.321 19.000 0.321 0.000 0.811 131 A HN 0.629 nan 8.150 nan 0.000 0.451 132 F N -0.069 119.941 119.950 0.099 0.000 2.234 132 F HA 0.012 4.539 4.527 0.000 0.000 0.296 132 F C 2.245 178.046 175.800 0.002 0.000 1.089 132 F CA 1.404 59.433 58.000 0.048 0.000 1.343 132 F CB -0.101 38.943 39.000 0.074 0.000 1.040 132 F HN 0.096 nan 8.300 nan 0.000 0.498 133 R N 0.089 120.645 120.500 0.092 0.000 2.075 133 R HA -0.055 4.285 4.340 0.000 0.000 0.232 133 R C 2.223 178.416 176.300 -0.178 0.000 1.126 133 R CA 1.548 57.611 56.100 -0.060 0.000 0.963 133 R CB -0.542 29.784 30.300 0.044 0.000 0.858 133 R HN 0.333 nan 8.270 nan 0.000 0.435 134 L N -0.516 120.635 121.223 -0.120 0.000 2.027 134 L HA -0.118 4.222 4.340 0.000 0.000 0.206 134 L C 2.465 179.231 176.870 -0.174 0.000 1.074 134 L CA 1.361 56.121 54.840 -0.133 0.000 0.745 134 L CB -0.527 41.486 42.059 -0.077 0.000 0.898 134 L HN 0.252 nan 8.230 nan 0.000 0.433 135 A N -0.125 122.590 122.820 -0.176 0.000 1.978 135 A HA -0.221 4.099 4.320 0.000 0.000 0.220 135 A C 2.444 179.810 177.584 -0.363 0.000 1.170 135 A CA 1.906 53.811 52.037 -0.220 0.000 0.636 135 A CB -0.685 18.187 19.000 -0.214 0.000 0.810 135 A HN 0.440 nan 8.150 nan 0.000 0.448 136 A N -0.716 121.853 122.820 -0.418 0.000 1.970 136 A HA -0.049 4.271 4.320 0.000 0.000 0.216 136 A C 1.983 179.382 177.584 -0.308 0.000 1.170 136 A CA 1.522 53.303 52.037 -0.426 0.000 0.645 136 A CB -0.373 18.355 19.000 -0.452 0.000 0.816 136 A HN 0.662 nan 8.150 nan 0.000 0.447 137 E N 0.279 120.327 120.200 -0.254 0.000 2.072 137 E HA -0.138 4.212 4.350 0.000 0.000 0.191 137 E C 1.095 177.628 176.600 -0.111 0.000 0.985 137 E CA 1.105 57.420 56.400 -0.143 0.000 0.801 137 E CB -0.105 29.499 29.700 -0.160 0.000 0.750 137 E HN 0.578 nan 8.360 nan 0.000 0.452 138 N N -0.156 118.355 118.700 -0.314 0.000 2.461 138 N HA -0.002 4.738 4.740 0.000 0.000 0.188 138 N C 0.618 175.609 175.510 -0.865 0.000 1.134 138 N CA 0.861 53.620 53.050 -0.486 0.000 0.878 138 N CB 0.909 39.021 38.487 -0.625 0.000 0.972 138 N HN 0.319 nan 8.380 nan 0.000 0.456 139 G N 1.512 109.711 108.800 -1.002 0.000 2.198 139 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 139 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 139 G C -0.434 174.201 174.900 -0.441 0.000 1.025 139 G CA -0.024 44.401 45.100 -1.124 0.000 0.769 139 G HN 0.485 nan 8.290 nan 0.000 0.507 140 H N -0.363 118.513 119.070 -0.324 0.000 2.908 140 H HA 0.340 4.896 4.556 0.000 0.000 0.269 140 H C 1.396 176.493 175.328 -0.386 0.000 1.303 140 H CA -0.292 55.543 56.048 -0.356 0.000 1.341 140 H CB 0.994 30.481 29.762 -0.458 0.000 1.519 140 H HN 0.244 nan 8.280 nan 0.000 0.505 141 L N 4.156 125.339 121.223 -0.067 0.000 2.109 141 L HA -0.138 4.202 4.340 0.000 0.000 0.207 141 L C 2.508 179.362 176.870 -0.026 0.000 1.086 141 L CA 1.445 56.258 54.840 -0.045 0.000 0.760 141 L CB -0.384 41.740 42.059 0.108 0.000 0.910 141 L HN 0.651 nan 8.230 nan 0.000 0.437 142 H N -2.073 117.013 119.070 0.027 0.000 2.353 142 H HA -0.062 4.494 4.556 0.000 0.000 0.300 142 H C 2.127 177.452 175.328 -0.005 0.000 1.090 142 H CA 1.758 57.811 56.048 0.008 0.000 1.327 142 H CB -1.243 28.516 29.762 -0.004 0.000 1.383 142 H HN 0.299 nan 8.280 nan 0.000 0.508 143 V N 1.187 120.837 119.914 -0.440 0.000 2.548 143 V HA -0.165 3.955 4.120 0.000 0.000 0.249 143 V C 2.836 178.862 176.094 -0.115 0.000 1.055 143 V CA 1.059 63.215 62.300 -0.241 0.000 1.065 143 V CB -0.698 30.944 31.823 -0.302 0.000 0.681 143 V HN 0.157 nan 8.190 nan 0.000 0.462 144 L N 0.724 121.865 121.223 -0.137 0.000 1.994 144 L HA -0.157 4.183 4.340 0.000 0.000 0.208 144 L C 2.250 179.153 176.870 0.055 0.000 1.071 144 L CA 1.962 56.758 54.840 -0.074 0.000 0.745 144 L CB -0.802 41.150 42.059 -0.178 0.000 0.892 144 L HN 0.320 nan 8.230 nan 0.000 0.431 145 N N -0.657 118.061 118.700 0.030 0.000 2.364 145 N HA -0.194 4.546 4.740 0.000 0.000 0.183 145 N C 1.933 177.474 175.510 0.050 0.000 1.022 145 N CA 0.718 53.803 53.050 0.057 0.000 0.883 145 N CB -0.270 38.249 38.487 0.052 0.000 0.965 145 N HN 0.209 nan 8.380 nan 0.000 0.438 146 R N 0.888 121.408 120.500 0.033 0.000 2.119 146 R HA 0.178 4.519 4.340 0.000 0.000 0.222 146 R C 2.012 178.330 176.300 0.030 0.000 1.088 146 R CA 0.535 56.648 56.100 0.022 0.000 0.984 146 R CB -0.364 29.936 30.300 -0.001 0.000 0.884 146 R HN 0.184 nan 8.270 nan 0.000 0.447 147 L N -0.987 120.273 121.223 0.061 0.000 2.156 147 L HA -0.168 4.172 4.340 0.000 0.000 0.208 147 L C 2.174 179.082 176.870 0.064 0.000 1.095 147 L CA 0.905 55.797 54.840 0.086 0.000 0.770 147 L CB -0.347 41.825 42.059 0.188 0.000 0.914 147 L HN 0.246 nan 8.230 nan 0.000 0.439 148 C N -0.104 119.237 119.300 0.069 0.000 2.450 148 C HA -0.088 4.372 4.460 0.000 0.000 0.279 148 C C 2.587 177.584 174.990 0.013 0.000 1.335 148 C CA 0.386 59.420 59.018 0.026 0.000 1.749 148 C CB -0.679 27.087 27.740 0.044 0.000 1.963 148 C HN 0.519 nan 8.230 nan 0.000 0.501 149 E N 0.909 121.121 120.200 0.020 0.000 2.107 149 E HA -0.092 4.258 4.350 0.000 0.000 0.191 149 E C 1.790 178.393 176.600 0.005 0.000 0.982 149 E CA 0.924 57.331 56.400 0.012 0.000 0.809 149 E CB -0.135 29.574 29.700 0.014 0.000 0.756 149 E HN 0.624 nan 8.360 nan 0.000 0.459 150 L N -0.326 120.901 121.223 0.006 0.000 2.492 150 L HA 0.115 4.455 4.340 0.000 0.000 0.223 150 L C 0.828 177.699 176.870 0.003 0.000 1.132 150 L CA 0.087 54.927 54.840 0.001 0.000 0.850 150 L CB 0.360 42.417 42.059 -0.003 0.000 0.966 150 L HN 0.002 nan 8.230 nan 0.000 0.454 151 A N -0.831 121.991 122.820 0.003 0.000 3.464 151 A HA 0.325 4.645 4.320 0.000 0.000 0.243 151 A C -1.906 175.666 177.584 -0.020 0.000 1.100 151 A CA -0.479 51.559 52.037 0.002 0.000 0.957 151 A CB -0.068 18.946 19.000 0.024 0.000 1.340 151 A HN -0.103 nan 8.150 nan 0.000 0.645 152 P HA -0.183 nan 4.420 nan 0.000 0.219 152 P C 1.391 178.666 177.300 -0.041 0.000 1.146 152 P CA 2.140 65.223 63.100 -0.029 0.000 0.808 152 P CB -0.320 31.370 31.700 -0.016 0.000 0.779 153 T N -3.601 110.935 114.554 -0.031 0.000 3.113 153 T HA 0.010 4.360 4.350 0.000 0.000 0.263 153 T C 1.160 175.828 174.700 -0.053 0.000 1.143 153 T CA 0.819 62.899 62.100 -0.032 0.000 1.090 153 T CB -0.431 68.428 68.868 -0.015 0.000 0.922 153 T HN 0.077 nan 8.240 nan 0.000 0.521 154 E N -0.202 119.950 120.200 -0.081 0.000 2.630 154 E HA 0.441 4.791 4.350 0.000 0.000 0.218 154 E C 0.461 176.876 176.600 -0.308 0.000 0.977 154 E CA -0.340 55.964 56.400 -0.159 0.000 1.038 154 E CB 0.203 29.861 29.700 -0.070 0.000 1.051 154 E HN 0.552 nan 8.360 nan 0.000 0.487 160 Q N 2.248 121.995 119.800 -0.089 0.000 2.230 160 Q HA 0.190 4.530 4.340 0.000 0.000 0.202 160 Q C 1.127 176.919 176.000 -0.346 0.000 0.963 160 Q CA 0.797 56.382 55.803 -0.365 0.000 0.866 160 Q CB 0.103 28.649 28.738 -0.320 0.000 0.931 160 Q HN 0.497 nan 8.270 nan 0.000 0.452 161 A N 1.953 124.668 122.820 -0.174 0.000 2.609 161 A HA -0.161 4.159 4.320 0.000 0.000 0.232 161 A C 0.274 177.830 177.584 -0.047 0.000 1.041 161 A CA 0.324 52.331 52.037 -0.049 0.000 0.753 161 A CB -0.049 19.021 19.000 0.116 0.000 0.966 161 A HN 0.449 nan 8.150 nan 0.000 0.510 162 E N 1.093 121.250 120.200 -0.071 0.000 2.328 162 E HA -0.259 4.091 4.350 0.000 0.000 0.233 162 E C -0.141 176.361 176.600 -0.162 0.000 1.219 162 E CA 0.881 57.206 56.400 -0.125 0.000 0.717 162 E CB -1.312 28.311 29.700 -0.130 0.000 1.210 162 E HN 0.862 nan 8.360 nan 0.000 0.381 163 N N -0.388 118.171 118.700 -0.235 0.000 2.708 163 N HA -0.240 4.500 4.740 0.000 0.000 0.255 163 N C -0.835 174.614 175.510 -0.100 0.000 1.046 163 N CA 1.460 54.352 53.050 -0.263 0.000 0.715 163 N CB -1.311 37.089 38.487 -0.144 0.000 0.895 163 N HN 0.452 nan 8.380 nan 0.000 0.545 164 Y N -2.296 118.011 120.300 0.012 0.000 3.225 164 Y HA -0.297 4.253 4.550 0.000 0.000 0.211 164 Y C 1.732 177.708 175.900 0.128 0.000 1.223 164 Y CA 1.287 59.423 58.100 0.060 0.000 1.284 164 Y CB -2.588 35.868 38.460 -0.007 0.000 1.367 164 Y HN 0.612 nan 8.280 nan 0.000 0.566 165 H N -0.544 118.564 119.070 0.063 0.000 2.387 165 H HA -0.131 4.425 4.556 0.000 0.000 0.299 165 H C 2.099 177.450 175.328 0.040 0.000 1.090 165 H CA 0.920 56.958 56.048 -0.017 0.000 1.332 165 H CB 0.302 30.029 29.762 -0.057 0.000 1.386 165 H HN 0.652 nan 8.280 nan 0.000 0.516 166 A N 0.671 123.573 122.820 0.136 0.000 1.902 166 A HA -0.206 4.114 4.320 0.000 0.000 0.217 166 A C 2.237 179.843 177.584 0.037 0.000 1.181 166 A CA 1.437 53.479 52.037 0.008 0.000 0.623 166 A CB -1.104 17.957 19.000 0.101 0.000 0.818 166 A HN 0.549 nan 8.150 nan 0.000 0.443 167 F N 0.523 120.499 119.950 0.042 0.000 2.084 167 F HA -0.153 4.374 4.527 0.000 0.000 0.296 167 F C 2.526 178.348 175.800 0.036 0.000 1.111 167 F CA 1.907 59.930 58.000 0.038 0.000 1.224 167 F CB -0.169 38.875 39.000 0.074 0.000 0.991 167 F HN 0.098 nan 8.300 nan 0.000 0.471 168 R N 0.258 120.944 120.500 0.310 0.000 2.091 168 R HA -0.184 4.156 4.340 0.000 0.000 0.238 168 R C 2.247 178.604 176.300 0.096 0.000 1.136 168 R CA 1.902 58.140 56.100 0.231 0.000 0.959 168 R CB -0.851 29.450 30.300 0.001 0.000 0.856 168 R HN 0.380 nan 8.270 nan 0.000 0.437 169 L N 0.151 121.314 121.223 -0.100 0.000 2.017 169 L HA -0.150 4.190 4.340 0.000 0.000 0.208 169 L C 2.721 179.532 176.870 -0.097 0.000 1.073 169 L CA 1.277 56.021 54.840 -0.160 0.000 0.745 169 L CB -0.563 41.286 42.059 -0.349 0.000 0.894 169 L HN 0.251 nan 8.230 nan 0.000 0.432 170 A N -0.189 122.553 122.820 -0.130 0.000 1.930 170 A HA -0.128 4.192 4.320 0.000 0.000 0.217 170 A C 2.492 179.954 177.584 -0.203 0.000 1.175 170 A CA 1.621 53.586 52.037 -0.119 0.000 0.627 170 A CB -0.606 18.256 19.000 -0.231 0.000 0.815 170 A HN 0.409 nan 8.150 nan 0.000 0.443 171 A N 0.904 123.599 122.820 -0.209 0.000 1.898 171 A HA -0.144 4.176 4.320 0.000 0.000 0.216 171 A C 1.906 179.488 177.584 -0.004 0.000 1.181 171 A CA 1.524 53.469 52.037 -0.153 0.000 0.620 171 A CB -0.614 18.333 19.000 -0.087 0.000 0.819 171 A HN 0.759 nan 8.150 nan 0.000 0.442 172 E N -0.670 119.582 120.200 0.086 0.000 2.418 172 E HA -0.088 4.262 4.350 0.000 0.000 0.197 172 E C 0.688 177.386 176.600 0.163 0.000 1.026 172 E CA 0.929 57.439 56.400 0.183 0.000 0.862 172 E CB -0.231 29.599 29.700 0.216 0.000 0.799 172 E HN 0.488 nan 8.360 nan 0.000 0.518 173 N N 0.352 118.980 118.700 -0.118 0.000 2.236 173 N HA 0.067 4.808 4.740 0.000 0.000 0.196 173 N C 0.726 175.632 175.510 -1.005 0.000 1.114 173 N CA 0.797 53.599 53.050 -0.413 0.000 0.859 173 N CB 1.391 39.578 38.487 -0.500 0.000 0.982 173 N HN 0.389 nan 8.380 nan 0.000 0.493 174 G N 1.324 109.666 108.800 -0.764 0.000 2.160 174 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 174 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 174 G C -0.322 174.322 174.900 -0.428 0.000 1.022 174 G CA -0.205 44.465 45.100 -0.716 0.000 0.741 174 G HN 0.463 nan 8.290 nan 0.000 0.508 175 H N 0.033 118.969 119.070 -0.223 0.000 2.799 175 H HA 0.262 4.818 4.556 0.000 0.000 0.225 175 H C 1.825 177.008 175.328 -0.241 0.000 1.904 175 H CA -0.006 55.943 56.048 -0.164 0.000 1.344 175 H CB 0.307 29.864 29.762 -0.342 0.000 1.744 175 H HN 0.307 nan 8.280 nan 0.000 0.542 176 L N 1.725 122.917 121.223 -0.052 0.000 2.189 176 L HA -0.225 4.115 4.340 0.000 0.000 0.214 176 L C 2.222 178.984 176.870 -0.180 0.000 1.097 176 L CA 1.853 56.563 54.840 -0.218 0.000 0.764 176 L CB -0.464 41.481 42.059 -0.191 0.000 0.900 176 L HN 0.635 nan 8.230 nan 0.000 0.436 177 H N -4.256 114.722 119.070 -0.154 0.000 2.395 177 H HA -0.012 4.544 4.556 0.000 0.000 0.299 177 H C 1.929 177.183 175.328 -0.125 0.000 1.070 177 H CA 1.085 57.060 56.048 -0.122 0.000 1.356 177 H CB -0.783 28.936 29.762 -0.071 0.000 1.401 177 H HN 0.170 nan 8.280 nan 0.000 0.524 178 V N 1.357 120.868 119.914 -0.673 0.000 2.453 178 V HA -0.169 3.951 4.120 0.000 0.000 0.247 178 V C 2.539 178.461 176.094 -0.287 0.000 1.048 178 V CA 1.291 63.298 62.300 -0.489 0.000 1.049 178 V CB -0.445 31.036 31.823 -0.570 0.000 0.672 178 V HN 0.403 nan 8.190 nan 0.000 0.457 179 L N 0.110 121.130 121.223 -0.339 0.000 2.017 179 L HA -0.174 4.166 4.340 0.000 0.000 0.208 179 L C 2.478 179.284 176.870 -0.107 0.000 1.073 179 L CA 1.544 56.195 54.840 -0.315 0.000 0.745 179 L CB -0.801 40.941 42.059 -0.527 0.000 0.894 179 L HN 0.378 nan 8.230 nan 0.000 0.432 180 N N -0.275 118.308 118.700 -0.195 0.000 2.166 180 N HA -0.176 4.564 4.740 0.000 0.000 0.186 180 N C 1.990 177.514 175.510 0.024 0.000 1.019 180 N CA 0.940 53.949 53.050 -0.068 0.000 0.856 180 N CB -0.270 38.163 38.487 -0.091 0.000 0.993 180 N HN 0.166 nan 8.380 nan 0.000 0.426 181 R N 1.353 121.850 120.500 -0.004 0.000 2.066 181 R HA 0.098 4.438 4.340 0.000 0.000 0.232 181 R C 2.335 178.683 176.300 0.080 0.000 1.131 181 R CA 0.632 56.751 56.100 0.031 0.000 0.955 181 R CB -0.978 29.323 30.300 0.002 0.000 0.851 181 R HN 0.274 nan 8.270 nan 0.000 0.432 182 L N -0.524 120.761 121.223 0.104 0.000 2.012 182 L HA -0.273 4.067 4.340 0.000 0.000 0.210 182 L C 2.622 179.602 176.870 0.184 0.000 1.073 182 L CA 1.465 56.419 54.840 0.191 0.000 0.748 182 L CB -0.508 41.726 42.059 0.291 0.000 0.891 182 L HN 0.199 nan 8.230 nan 0.000 0.431 183 C N -0.494 118.933 119.300 0.211 0.000 2.419 183 C HA -0.150 4.310 4.460 0.000 0.000 0.281 183 C C 2.724 177.781 174.990 0.112 0.000 1.336 183 C CA 0.880 60.002 59.018 0.174 0.000 1.770 183 C CB -0.751 27.145 27.740 0.261 0.000 1.929 183 C HN 0.547 nan 8.230 nan 0.000 0.509 184 E N 0.529 120.792 120.200 0.105 0.000 2.112 184 E HA -0.089 4.261 4.350 0.000 0.000 0.190 184 E C 1.939 178.576 176.600 0.062 0.000 0.979 184 E CA 0.761 57.207 56.400 0.077 0.000 0.814 184 E CB -0.071 29.671 29.700 0.070 0.000 0.762 184 E HN 0.607 nan 8.360 nan 0.000 0.460 185 L N 0.145 121.411 121.223 0.071 0.000 2.291 185 L HA 0.030 4.370 4.340 0.000 0.000 0.214 185 L C 0.923 177.816 176.870 0.038 0.000 1.120 185 L CA 0.694 55.567 54.840 0.055 0.000 0.799 185 L CB 0.144 42.248 42.059 0.076 0.000 0.925 185 L HN 0.101 nan 8.230 nan 0.000 0.446 186 A N -0.682 122.164 122.820 0.044 0.000 3.266 186 A HA 0.369 4.689 4.320 0.000 0.000 0.310 186 A C -1.786 175.802 177.584 0.008 0.000 1.066 186 A CA -0.753 51.295 52.037 0.020 0.000 0.839 186 A CB 0.048 19.061 19.000 0.021 0.000 1.192 186 A HN -0.093 nan 8.150 nan 0.000 0.496 187 P HA -0.155 nan 4.420 nan 0.000 0.219 187 P C 1.270 178.563 177.300 -0.012 0.000 1.146 187 P CA 1.637 64.745 63.100 0.013 0.000 0.808 187 P CB 0.173 31.886 31.700 0.022 0.000 0.779 188 T N 0.752 115.294 114.554 -0.020 0.000 2.735 188 T HA -0.047 4.303 4.350 0.000 0.000 0.256 188 T C 1.522 176.180 174.700 -0.069 0.000 1.042 188 T CA 0.971 63.051 62.100 -0.032 0.000 1.147 188 T CB -0.528 68.328 68.868 -0.020 0.000 0.865 188 T HN 0.213 nan 8.240 nan 0.000 0.421 189 E N 1.867 122.017 120.200 -0.083 0.000 2.510 189 E HA 0.003 4.353 4.350 0.000 0.000 0.202 189 E C 2.203 178.613 176.600 -0.316 0.000 1.072 189 E CA 0.487 56.781 56.400 -0.177 0.000 0.883 189 E CB -0.479 29.134 29.700 -0.146 0.000 0.818 189 E HN 0.498 nan 8.360 nan 0.000 0.548 190 A N 1.331 124.023 122.820 -0.214 0.000 1.869 190 A HA -0.291 4.029 4.320 0.000 0.000 0.218 190 A C 2.480 179.875 177.584 -0.315 0.000 1.203 190 A CA 2.572 54.465 52.037 -0.240 0.000 0.638 190 A CB -1.232 17.711 19.000 -0.096 0.000 0.831 190 A HN 0.346 nan 8.150 nan 0.000 0.450 191 T N -0.689 113.734 114.554 -0.217 0.000 2.788 191 T HA 0.176 4.527 4.350 0.000 0.000 0.268 191 T C 1.041 175.581 174.700 -0.267 0.000 1.044 191 T CA 1.266 63.252 62.100 -0.190 0.000 1.139 191 T CB -0.763 68.039 68.868 -0.110 0.000 0.867 191 T HN 0.748 nan 8.240 nan 0.000 0.454 195 Q N 2.163 121.778 119.800 -0.308 0.000 2.349 195 Q HA 0.484 4.824 4.340 0.000 0.000 0.209 195 Q C 1.312 177.052 176.000 -0.433 0.000 0.920 195 Q CA 0.535 55.997 55.803 -0.569 0.000 0.901 195 Q CB 0.697 29.159 28.738 -0.459 0.000 1.021 195 Q HN 0.613 nan 8.270 nan 0.000 0.519 196 A N 1.909 124.607 122.820 -0.202 0.000 2.608 196 A HA -0.149 4.171 4.320 0.000 0.000 0.239 196 A C 0.132 177.716 177.584 0.000 0.000 1.018 196 A CA 0.626 52.646 52.037 -0.027 0.000 0.766 196 A CB -0.215 18.875 19.000 0.150 0.000 0.928 196 A HN 0.483 nan 8.150 nan 0.000 0.512 197 E N 0.259 120.465 120.200 0.010 0.000 2.389 197 E HA -0.252 4.098 4.350 0.000 0.000 0.243 197 E C 0.239 176.905 176.600 0.110 0.000 1.154 197 E CA 1.381 57.831 56.400 0.083 0.000 0.723 197 E CB -1.725 28.067 29.700 0.154 0.000 1.261 197 E HN 1.233 nan 8.360 nan 0.000 0.390 198 N N -0.076 118.592 118.700 -0.052 0.000 2.708 198 N HA -0.280 4.460 4.740 0.000 0.000 0.255 198 N C -1.101 174.404 175.510 -0.008 0.000 1.046 198 N CA 1.547 54.555 53.050 -0.071 0.000 0.715 198 N CB -1.588 36.971 38.487 0.120 0.000 0.895 198 N HN 0.518 nan 8.380 nan 0.000 0.545 199 Y N -2.979 117.273 120.300 -0.080 0.000 3.234 199 Y HA -0.386 4.164 4.550 0.000 0.000 0.207 199 Y C 1.319 177.304 175.900 0.140 0.000 1.316 199 Y CA 0.959 58.997 58.100 -0.103 0.000 1.309 199 Y CB -2.412 35.717 38.460 -0.552 0.000 1.408 199 Y HN 0.561 nan 8.280 nan 0.000 0.544 200 Y N 0.533 120.966 120.300 0.222 0.000 2.097 200 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 200 Y C 2.272 178.441 175.900 0.448 0.000 1.152 200 Y CA 2.301 60.641 58.100 0.400 0.000 1.136 200 Y CB -0.482 38.151 38.460 0.287 0.000 0.975 200 Y HN 0.415 nan 8.280 nan 0.000 0.498 201 A N 0.248 123.424 122.820 0.593 0.000 1.869 201 A HA -0.309 4.011 4.320 0.000 0.000 0.218 201 A C 2.179 179.921 177.584 0.263 0.000 1.203 201 A CA 2.091 54.396 52.037 0.447 0.000 0.638 201 A CB -1.674 17.626 19.000 0.499 0.000 0.831 201 A HN 0.655 nan 8.150 nan 0.000 0.450 202 F N 0.294 120.300 119.950 0.094 0.000 2.075 202 F HA -0.133 4.394 4.527 0.000 0.000 0.297 202 F C 2.467 178.171 175.800 -0.159 0.000 1.113 202 F CA 2.001 59.939 58.000 -0.103 0.000 1.218 202 F CB -0.397 38.487 39.000 -0.192 0.000 0.984 202 F HN 0.118 nan 8.300 nan 0.000 0.472 203 R N -1.263 119.394 120.500 0.262 0.000 2.105 203 R HA -0.232 4.109 4.340 0.000 0.000 0.239 203 R C 1.955 178.095 176.300 -0.266 0.000 1.135 203 R CA 2.195 58.332 56.100 0.063 0.000 0.967 203 R CB -0.703 29.587 30.300 -0.017 0.000 0.861 203 R HN 0.413 nan 8.270 nan 0.000 0.442 204 W N -0.971 120.236 121.300 -0.155 0.000 2.737 204 W HA 0.204 4.864 4.660 0.000 0.000 0.262 204 W C 2.035 178.463 176.519 -0.152 0.000 1.282 204 W CA 0.393 57.619 57.345 -0.199 0.000 1.386 204 W CB 0.108 29.351 29.460 -0.363 0.000 1.099 204 W HN 0.085 nan 8.180 nan 0.000 0.621 205 A N 0.015 122.819 122.820 -0.027 0.000 2.123 205 A HA 0.278 4.598 4.320 0.000 0.000 0.214 205 A C 1.987 179.386 177.584 -0.308 0.000 1.152 205 A CA 1.333 53.303 52.037 -0.112 0.000 0.728 205 A CB -0.648 18.267 19.000 -0.141 0.000 0.814 205 A HN 0.100 nan 8.150 nan 0.000 0.464 206 A N 0.030 122.649 122.820 -0.334 0.000 2.081 206 A HA 0.358 4.678 4.320 0.000 0.000 0.214 206 A C 1.291 178.881 177.584 0.009 0.000 1.158 206 A CA 0.677 52.580 52.037 -0.223 0.000 0.724 206 A CB -1.079 17.851 19.000 -0.116 0.000 0.826 206 A HN 1.030 nan 8.150 nan 0.000 0.463 207 V N -2.306 117.555 119.914 -0.089 0.000 3.139 207 V HA 0.515 4.635 4.120 0.000 0.000 0.307 207 V C 1.036 177.090 176.094 -0.067 0.000 1.095 207 V CA -0.379 61.871 62.300 -0.083 0.000 1.160 207 V CB -0.218 31.521 31.823 -0.139 0.000 1.003 207 V HN 1.902 nan 8.190 nan 0.000 0.489 208 G N 3.988 112.764 108.800 -0.041 0.000 2.564 208 G HA2 -0.278 3.682 3.960 0.000 0.000 0.273 208 G HA3 -0.278 3.682 3.960 0.000 0.000 0.273 208 G C 0.631 175.527 174.900 -0.006 0.000 1.242 208 G CA 0.497 45.583 45.100 -0.025 0.000 0.951 208 G HN 1.070 nan 8.290 nan 0.000 0.564 209 R N 1.853 122.361 120.500 0.013 0.000 2.193 209 R HA 0.197 4.537 4.340 0.000 0.000 0.229 209 R C 1.715 178.105 176.300 0.150 0.000 1.110 209 R CA 1.712 57.855 56.100 0.071 0.000 0.988 209 R CB -1.492 28.852 30.300 0.073 0.000 0.871 209 R HN 2.425 nan 8.270 nan 0.000 0.458 210 G N 0.766 109.576 108.800 0.017 0.000 2.755 210 G HA2 -0.261 3.700 3.960 0.000 0.000 0.686 210 G HA3 -0.261 3.700 3.960 0.000 0.000 0.686 210 G C -1.196 173.730 174.900 0.044 0.000 1.427 210 G CA -0.461 44.619 45.100 -0.034 0.000 0.873 210 G HN 0.608 nan 8.290 nan 0.000 0.580 211 H N 1.055 120.155 119.070 0.050 0.000 2.556 211 H HA 0.398 4.954 4.556 0.000 0.000 0.240 211 H C 1.237 176.580 175.328 0.025 0.000 1.543 211 H CA -0.514 55.566 56.048 0.054 0.000 1.287 211 H CB 0.407 30.138 29.762 -0.051 0.000 1.529 211 H HN 0.638 nan 8.280 nan 0.000 0.553 212 H N 0.972 120.117 119.070 0.125 0.000 2.431 212 H HA -0.236 4.320 4.556 0.000 0.000 0.297 212 H C 2.109 177.474 175.328 0.062 0.000 1.115 212 H CA 1.768 57.880 56.048 0.106 0.000 1.277 212 H CB 0.170 30.037 29.762 0.174 0.000 1.372 212 H HN 0.682 nan 8.280 nan 0.000 0.516 213 N N 0.741 119.557 118.700 0.193 0.000 2.120 213 N HA -0.125 4.615 4.740 0.000 0.000 0.188 213 N C 1.790 177.355 175.510 0.091 0.000 1.024 213 N CA 1.664 54.789 53.050 0.125 0.000 0.852 213 N CB -0.899 37.631 38.487 0.072 0.000 1.003 213 N HN 0.294 nan 8.380 nan 0.000 0.424 214 V N 1.122 121.054 119.914 0.030 0.000 2.591 214 V HA -0.046 4.074 4.120 0.000 0.000 0.249 214 V C 2.488 178.560 176.094 -0.037 0.000 1.053 214 V CA 0.683 62.993 62.300 0.016 0.000 1.068 214 V CB -0.350 31.443 31.823 -0.050 0.000 0.689 214 V HN 0.202 nan 8.190 nan 0.000 0.462 215 I N 0.889 121.315 120.570 -0.241 0.000 2.286 215 I HA -0.170 4.000 4.170 0.000 0.000 0.245 215 I C 2.091 178.017 176.117 -0.319 0.000 1.104 215 I CA 1.717 62.692 61.300 -0.542 0.000 1.397 215 I CB -1.383 36.043 38.000 -0.956 0.000 1.072 215 I HN 0.443 nan 8.210 nan 0.000 0.417 216 N N 0.370 119.012 118.700 -0.097 0.000 2.270 216 N HA -0.183 4.558 4.740 0.000 0.000 0.181 216 N C 1.863 177.447 175.510 0.124 0.000 1.016 216 N CA 0.680 53.747 53.050 0.029 0.000 0.870 216 N CB -0.217 38.454 38.487 0.307 0.000 0.979 216 N HN 0.178 nan 8.380 nan 0.000 0.431 217 F N 1.948 121.910 119.950 0.020 0.000 2.102 217 F HA -0.071 4.456 4.527 0.000 0.000 0.298 217 F C 1.705 177.531 175.800 0.043 0.000 1.105 217 F CA 1.281 59.317 58.000 0.060 0.000 1.239 217 F CB -0.375 38.648 39.000 0.038 0.000 0.991 217 F HN -0.062 nan 8.300 nan 0.000 0.474 218 L N -0.427 120.726 121.223 -0.116 0.000 2.141 218 L HA -0.173 4.167 4.340 0.000 0.000 0.209 218 L C 2.174 178.936 176.870 -0.180 0.000 1.094 218 L CA 0.323 55.047 54.840 -0.192 0.000 0.763 218 L CB -0.661 41.424 42.059 0.044 0.000 0.908 218 L HN 0.181 nan 8.230 nan 0.000 0.437 219 L N -0.304 120.763 121.223 -0.262 0.000 2.549 219 L HA -0.180 4.160 4.340 0.000 0.000 0.230 219 L C 1.901 178.626 176.870 -0.241 0.000 1.162 219 L CA 1.453 56.026 54.840 -0.446 0.000 0.834 219 L CB -0.854 40.471 42.059 -1.223 0.000 0.947 219 L HN 0.237 nan 8.230 nan 0.000 0.452 220 D N -1.982 118.371 120.400 -0.078 0.000 2.234 220 D HA -0.070 4.570 4.640 0.000 0.000 0.205 220 D C 0.834 177.137 176.300 0.005 0.000 0.962 220 D CA 0.372 54.417 54.000 0.075 0.000 0.855 220 D CB 0.106 40.949 40.800 0.072 0.000 0.951 220 D HN 0.319 nan 8.370 nan 0.000 0.500 221 C N 2.647 121.898 119.300 -0.081 0.000 2.619 221 C HA 0.115 4.575 4.460 0.000 0.000 0.389 221 C C -0.894 174.090 174.990 -0.010 0.000 1.314 221 C CA -1.639 57.347 59.018 -0.054 0.000 1.678 221 C CB 0.306 27.990 27.740 -0.094 0.000 2.398 221 C HN 0.076 nan 8.230 nan 0.000 0.582 222 P HA -0.171 nan 4.420 nan 0.000 0.214 222 P C 0.898 178.203 177.300 0.009 0.000 1.172 222 P CA 2.036 65.228 63.100 0.153 0.000 0.925 222 P CB -0.426 31.424 31.700 0.251 0.000 0.793 226 A N -0.137 122.402 122.820 -0.469 0.000 1.908 226 A HA -0.223 4.097 4.320 0.000 0.000 0.218 226 A C 2.085 179.472 177.584 -0.328 0.000 1.181 226 A CA 2.331 53.984 52.037 -0.641 0.000 0.627 226 A CB -1.022 17.345 19.000 -1.055 0.000 0.818 226 A HN 0.703 nan 8.150 nan 0.000 0.445 227 Y N 0.310 120.341 120.300 -0.448 0.000 2.153 227 Y HA 0.062 4.613 4.550 0.000 0.000 0.289 227 Y C 2.636 178.349 175.900 -0.311 0.000 1.127 227 Y CA 1.184 59.031 58.100 -0.422 0.000 1.131 227 Y CB -0.640 37.318 38.460 -0.836 0.000 0.995 227 Y HN 0.283 nan 8.280 nan 0.000 0.505 228 A N 0.882 123.495 122.820 -0.345 0.000 1.902 228 A HA -0.243 4.077 4.320 0.000 0.000 0.217 228 A C 1.988 179.554 177.584 -0.029 0.000 1.181 228 A CA 2.062 53.861 52.037 -0.396 0.000 0.623 228 A CB -0.957 17.608 19.000 -0.725 0.000 0.818 228 A HN 0.693 nan 8.150 nan 0.000 0.443 229 E N 0.031 120.192 120.200 -0.065 0.000 2.265 229 E HA -0.109 4.241 4.350 0.000 0.000 0.196 229 E C 1.564 178.154 176.600 -0.016 0.000 0.996 229 E CA 1.313 57.717 56.400 0.006 0.000 0.832 229 E CB -0.553 29.146 29.700 -0.002 0.000 0.756 229 E HN 0.606 nan 8.360 nan 0.000 0.491 230 I N 0.425 120.942 120.570 -0.089 0.000 3.428 230 I HA -0.048 4.122 4.170 0.000 0.000 0.286 230 I C 0.227 176.182 176.117 -0.270 0.000 1.287 230 I CA 0.264 61.457 61.300 -0.179 0.000 1.396 230 I CB 0.051 37.895 38.000 -0.261 0.000 1.062 230 I HN 0.143 nan 8.210 nan 0.000 0.471 231 H N 1.556 120.542 119.070 -0.140 0.000 2.565 231 H HA 0.176 4.732 4.556 0.000 0.000 0.231 231 H C 0.621 175.919 175.328 -0.051 0.000 1.692 231 H CA -0.119 55.856 56.048 -0.121 0.000 1.269 231 H CB 0.459 30.125 29.762 -0.161 0.000 1.615 231 H HN 0.412 nan 8.280 nan 0.000 0.554 232 E N 1.083 121.301 120.200 0.030 0.000 2.058 232 E HA -0.205 4.145 4.350 0.000 0.000 0.194 232 E C 1.526 178.154 176.600 0.046 0.000 0.997 232 E CA 1.156 57.585 56.400 0.047 0.000 0.801 232 E CB 0.042 29.760 29.700 0.030 0.000 0.746 232 E HN 0.460 nan 8.360 nan 0.000 0.450 233 F N 1.804 121.697 119.950 -0.095 0.000 2.171 233 F HA -0.185 4.342 4.527 0.000 0.000 0.300 233 F C 1.760 177.458 175.800 -0.170 0.000 1.090 233 F CA 1.544 59.478 58.000 -0.111 0.000 1.293 233 F CB 0.203 39.140 39.000 -0.105 0.000 1.013 233 F HN -0.092 nan 8.300 nan 0.000 0.486 234 E N -1.296 118.802 120.200 -0.170 0.000 2.086 234 E HA -0.088 4.262 4.350 0.000 0.000 0.190 234 E C 1.220 177.464 176.600 -0.594 0.000 0.975 234 E CA 1.625 57.695 56.400 -0.550 0.000 0.813 234 E CB -0.274 28.855 29.700 -0.952 0.000 0.768 234 E HN 0.551 nan 8.360 nan 0.000 0.457 235 Y N -1.276 119.094 120.300 0.116 0.000 2.512 235 Y HA 0.399 4.949 4.550 0.000 0.000 0.268 235 Y C 2.038 177.999 175.900 0.102 0.000 1.102 235 Y CA -0.075 58.150 58.100 0.208 0.000 1.261 235 Y CB -0.707 37.982 38.460 0.382 0.000 1.250 235 Y HN 0.042 nan 8.280 nan 0.000 0.506 236 G N 1.133 110.031 108.800 0.163 0.000 2.875 236 G HA2 -0.430 3.530 3.960 0.000 0.000 0.227 236 G HA3 -0.430 3.530 3.960 0.000 0.000 0.227 236 G C 1.507 176.441 174.900 0.057 0.000 1.259 236 G CA 2.096 47.257 45.100 0.101 0.000 0.780 236 G HN 0.347 nan 8.290 nan 0.000 0.685 237 E N -0.133 120.056 120.200 -0.019 0.000 2.118 237 E HA -0.056 4.294 4.350 0.000 0.000 0.195 237 E C 2.402 178.956 176.600 -0.076 0.000 0.992 237 E CA 1.389 57.764 56.400 -0.043 0.000 0.804 237 E CB -0.104 29.547 29.700 -0.081 0.000 0.741 237 E HN 0.556 nan 8.360 nan 0.000 0.458 238 K N -1.724 118.568 120.400 -0.181 0.000 2.137 238 K HA -0.064 4.256 4.320 0.000 0.000 0.202 238 K C 0.950 177.283 176.600 -0.444 0.000 1.052 238 K CA 0.971 57.016 56.287 -0.403 0.000 0.961 238 K CB 0.184 32.254 32.500 -0.717 0.000 0.741 238 K HN 0.156 nan 8.250 nan 0.000 0.452 239 Y N -1.478 118.872 120.300 0.084 0.000 2.769 239 Y HA 0.056 4.606 4.550 0.000 0.000 0.266 239 Y C 1.949 177.942 175.900 0.155 0.000 1.091 239 Y CA -0.236 57.911 58.100 0.079 0.000 1.272 239 Y CB -0.230 38.229 38.460 -0.002 0.000 1.469 239 Y HN -0.279 nan 8.280 nan 0.000 0.475 240 V N 1.382 121.495 119.914 0.332 0.000 2.220 240 V HA -0.331 3.789 4.120 0.000 0.000 0.246 240 V C 1.650 177.903 176.094 0.265 0.000 1.049 240 V CA 2.568 65.032 62.300 0.273 0.000 1.003 240 V CB -1.052 30.900 31.823 0.215 0.000 0.634 240 V HN 0.456 nan 8.190 nan 0.000 0.444 241 N N 0.697 119.507 118.700 0.183 0.000 2.061 241 N HA -0.173 4.567 4.740 0.000 0.000 0.193 241 N C -0.720 174.889 175.510 0.165 0.000 1.030 241 N CA 1.737 54.874 53.050 0.145 0.000 0.856 241 N CB -1.122 37.419 38.487 0.090 0.000 1.023 241 N HN 0.440 nan 8.380 nan 0.000 0.424 242 P HA -0.106 nan 4.420 nan 0.000 0.218 242 P C 0.982 178.433 177.300 0.251 0.000 1.149 242 P CA 0.773 63.983 63.100 0.184 0.000 0.817 242 P CB 0.011 31.820 31.700 0.182 0.000 0.785 243 F N 0.140 120.191 119.950 0.168 0.000 2.074 243 F HA -0.086 4.441 4.527 0.000 0.000 0.293 243 F C 2.064 177.997 175.800 0.222 0.000 1.116 243 F CA 1.396 59.520 58.000 0.207 0.000 1.212 243 F CB -0.747 38.350 39.000 0.162 0.000 0.998 243 F HN -0.279 nan 8.300 nan 0.000 0.471 244 I N 0.270 120.987 120.570 0.246 0.000 2.264 244 I HA -0.324 3.846 4.170 0.000 0.000 0.248 244 I C 2.647 178.822 176.117 0.097 0.000 1.111 244 I CA 1.127 62.499 61.300 0.121 0.000 1.382 244 I CB -1.042 37.050 38.000 0.154 0.000 1.060 244 I HN 0.261 nan 8.210 nan 0.000 0.418 245 A N 1.119 124.002 122.820 0.104 0.000 1.865 245 A HA -0.231 4.089 4.320 0.000 0.000 0.217 245 A C 2.422 180.034 177.584 0.048 0.000 1.191 245 A CA 1.620 53.701 52.037 0.072 0.000 0.623 245 A CB -0.664 18.378 19.000 0.069 0.000 0.826 245 A HN 0.308 nan 8.150 nan 0.000 0.444 246 R N -1.616 118.907 120.500 0.038 0.000 2.105 246 R HA -0.177 4.163 4.340 0.000 0.000 0.239 246 R C 2.105 178.348 176.300 -0.096 0.000 1.135 246 R CA 1.860 57.942 56.100 -0.029 0.000 0.967 246 R CB -0.490 29.780 30.300 -0.050 0.000 0.861 246 R HN 0.737 nan 8.270 nan 0.000 0.442 247 H N -0.491 118.478 119.070 -0.168 0.000 2.343 247 H HA -0.015 4.541 4.556 0.000 0.000 0.303 247 H C 2.153 177.474 175.328 -0.013 0.000 1.068 247 H CA 1.240 57.209 56.048 -0.133 0.000 1.359 247 H CB -0.271 29.361 29.762 -0.217 0.000 1.402 247 H HN -0.126 nan 8.280 nan 0.000 0.515 248 V N 1.193 121.195 119.914 0.147 0.000 2.317 248 V HA -0.337 3.783 4.120 0.000 0.000 0.251 248 V C 1.661 177.809 176.094 0.089 0.000 1.065 248 V CA 2.297 64.701 62.300 0.174 0.000 1.049 248 V CB -0.541 31.369 31.823 0.144 0.000 0.651 248 V HN 0.500 nan 8.190 nan 0.000 0.450 249 N N -0.478 118.229 118.700 0.011 0.000 2.142 249 N HA -0.136 4.604 4.740 0.000 0.000 0.186 249 N C 1.973 177.464 175.510 -0.032 0.000 1.023 249 N CA 1.211 54.233 53.050 -0.046 0.000 0.852 249 N CB -0.306 38.156 38.487 -0.042 0.000 0.998 249 N HN 0.374 nan 8.380 nan 0.000 0.424 250 R N 0.931 121.413 120.500 -0.029 0.000 2.097 250 R HA -0.125 4.215 4.340 0.000 0.000 0.236 250 R C 1.840 178.164 176.300 0.040 0.000 1.135 250 R CA 1.378 57.458 56.100 -0.034 0.000 0.934 250 R CB -0.475 29.751 30.300 -0.123 0.000 0.846 250 R HN 0.220 nan 8.270 nan 0.000 0.431 251 L N 0.474 121.767 121.223 0.116 0.000 2.131 251 L HA -0.175 4.165 4.340 0.000 0.000 0.210 251 L C 2.612 179.665 176.870 0.305 0.000 1.092 251 L CA 1.372 56.355 54.840 0.237 0.000 0.759 251 L CB -0.376 41.890 42.059 0.344 0.000 0.903 251 L HN 0.178 nan 8.230 nan 0.000 0.435 252 K N 0.307 120.751 120.400 0.073 0.000 2.057 252 K HA -0.138 4.182 4.320 0.000 0.000 0.207 252 K C 1.124 177.710 176.600 -0.023 0.000 1.049 252 K CA 0.787 56.938 56.287 -0.227 0.000 0.931 252 K CB 0.095 32.333 32.500 -0.437 0.000 0.714 252 K HN 0.090 nan 8.250 nan 0.000 0.440 256 D N 1.253 121.715 120.400 0.105 0.000 2.414 256 D HA 0.465 5.105 4.640 0.000 0.000 0.259 256 D C 1.026 177.381 176.300 0.091 0.000 1.269 256 D CA 1.369 55.391 54.000 0.037 0.000 1.028 256 D CB 0.069 40.895 40.800 0.044 0.000 1.093 256 D HN 0.669 nan 8.370 nan 0.000 0.545 257 A N -0.881 121.978 122.820 0.064 0.000 2.774 257 A HA -0.263 4.057 4.320 0.000 0.000 0.290 257 A C 0.712 178.371 177.584 0.124 0.000 1.484 257 A CA 1.324 53.402 52.037 0.067 0.000 0.863 257 A CB -2.285 16.752 19.000 0.063 0.000 0.989 257 A HN 0.452 nan 8.150 nan 0.000 0.554 258 F N -0.729 119.191 119.950 -0.049 0.000 2.724 258 F HA 0.231 4.758 4.527 0.000 0.000 0.310 258 F C 1.586 177.352 175.800 -0.055 0.000 1.107 258 F CA 0.408 58.380 58.000 -0.047 0.000 1.218 258 F CB 0.192 39.157 39.000 -0.059 0.000 1.042 258 F HN 0.363 nan 8.300 nan 0.000 0.540 259 K N -0.238 120.153 120.400 -0.016 0.000 2.217 259 K HA -0.112 4.208 4.320 0.000 0.000 0.202 259 K C 1.594 178.125 176.600 -0.115 0.000 1.051 259 K CA 1.199 57.458 56.287 -0.047 0.000 0.952 259 K CB -0.417 32.070 32.500 -0.023 0.000 0.736 259 K HN 0.365 nan 8.250 nan 0.000 0.453 260 L N 1.416 122.546 121.223 -0.154 0.000 2.633 260 L HA 0.039 4.379 4.340 0.000 0.000 0.235 260 L C 0.473 177.196 176.870 -0.245 0.000 1.163 260 L CA 1.026 55.769 54.840 -0.161 0.000 0.859 260 L CB 0.112 42.092 42.059 -0.132 0.000 0.973 260 L HN 0.151 nan 8.230 nan 0.000 0.451 261 S N -1.611 113.853 115.700 -0.394 0.000 3.009 261 S HA 0.094 4.564 4.470 0.000 0.000 0.254 261 S C 1.304 175.715 174.600 -0.315 0.000 1.004 261 S CA -0.300 57.620 58.200 -0.466 0.000 1.119 261 S CB -0.275 62.386 63.200 -0.900 0.000 1.075 261 S HN 0.404 nan 8.310 nan 0.000 0.618 262 N N 3.002 121.601 118.700 -0.168 0.000 2.139 262 N HA -0.122 4.618 4.740 0.000 0.000 0.199 262 N C -1.557 173.965 175.510 0.021 0.000 1.003 262 N CA 1.733 54.770 53.050 -0.022 0.000 0.892 262 N CB -1.362 37.114 38.487 -0.017 0.000 1.039 262 N HN 0.327 nan 8.380 nan 0.000 0.461 271 T N 0.172 114.735 114.554 0.015 0.000 2.918 271 T HA 0.240 4.590 4.350 0.000 0.000 0.302 271 T C 0.680 175.383 174.700 0.005 0.000 1.045 271 T CA 0.347 62.456 62.100 0.014 0.000 1.114 271 T CB 1.371 70.255 68.868 0.026 0.000 0.965 271 T HN 0.380 nan 8.240 nan 0.000 0.540 272 K N 1.558 121.958 120.400 -0.000 0.000 2.365 272 K HA 0.017 4.337 4.320 0.000 0.000 0.199 272 K C 2.512 179.108 176.600 -0.007 0.000 1.045 272 K CA 0.759 57.037 56.287 -0.014 0.000 0.962 272 K CB -0.226 32.262 32.500 -0.020 0.000 0.759 272 K HN 0.598 nan 8.250 nan 0.000 0.469 273 S N 1.239 116.947 115.700 0.013 0.000 2.357 273 S HA -0.146 4.324 4.470 0.000 0.000 0.221 273 S C 1.694 176.320 174.600 0.043 0.000 1.031 273 S CA 1.107 59.326 58.200 0.032 0.000 0.982 273 S CB -0.036 63.188 63.200 0.041 0.000 0.853 273 S HN 0.301 nan 8.310 nan 0.000 0.458 274 E N 0.155 120.380 120.200 0.041 0.000 2.058 274 E HA -0.153 4.197 4.350 0.000 0.000 0.194 274 E C 2.396 179.014 176.600 0.030 0.000 0.997 274 E CA 1.491 57.920 56.400 0.048 0.000 0.801 274 E CB -0.417 29.308 29.700 0.043 0.000 0.746 274 E HN 0.565 nan 8.360 nan 0.000 0.450 275 C N 1.049 120.352 119.300 0.004 0.000 2.413 275 C HA -0.139 4.321 4.460 0.000 0.000 0.276 275 C C 2.635 177.617 174.990 -0.013 0.000 1.236 275 C CA 0.389 59.398 59.018 -0.015 0.000 1.735 275 C CB -0.938 26.779 27.740 -0.038 0.000 2.031 275 C HN 0.435 nan 8.230 nan 0.000 0.474 276 L N 0.394 121.596 121.223 -0.034 0.000 2.046 276 L HA -0.221 4.120 4.340 0.000 0.000 0.208 276 L C 2.795 179.674 176.870 0.015 0.000 1.077 276 L CA 1.850 56.637 54.840 -0.089 0.000 0.747 276 L CB -0.657 41.369 42.059 -0.056 0.000 0.896 276 L HN 0.470 nan 8.230 nan 0.000 0.432 277 Q N -0.346 119.512 119.800 0.098 0.000 2.061 277 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 277 Q C 1.994 178.071 176.000 0.128 0.000 0.984 277 Q CA 2.167 58.067 55.803 0.161 0.000 0.846 277 Q CB -0.403 28.409 28.738 0.123 0.000 0.902 277 Q HN 0.478 nan 8.270 nan 0.000 0.421 278 G N -0.195 108.647 108.800 0.071 0.000 2.418 278 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 278 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 278 G C 1.221 176.138 174.900 0.028 0.000 1.158 278 G CA 0.688 45.809 45.100 0.036 0.000 0.771 278 G HN 0.493 nan 8.290 nan 0.000 0.545 279 F N 0.744 120.611 119.950 -0.139 0.000 2.095 279 F HA 0.048 4.575 4.527 0.000 0.000 0.298 279 F C 1.332 177.040 175.800 -0.152 0.000 1.104 279 F CA 0.116 57.990 58.000 -0.210 0.000 1.232 279 F CB -0.253 38.520 39.000 -0.378 0.000 0.987 279 F HN 0.082 nan 8.300 nan 0.000 0.475 283 R N 0.535 120.883 120.500 -0.252 0.000 2.094 283 R HA -0.244 4.096 4.340 0.000 0.000 0.239 283 R C 1.831 178.081 176.300 -0.084 0.000 1.137 283 R CA 2.616 58.588 56.100 -0.214 0.000 0.943 283 R CB -0.416 29.776 30.300 -0.179 0.000 0.850 283 R HN 0.611 nan 8.270 nan 0.000 0.433 284 N N 0.049 118.731 118.700 -0.030 0.000 2.069 284 N HA -0.169 4.571 4.740 0.000 0.000 0.191 284 N C 1.854 177.361 175.510 -0.006 0.000 1.031 284 N CA 1.652 54.700 53.050 -0.004 0.000 0.852 284 N CB -0.196 38.310 38.487 0.032 0.000 1.018 284 N HN 0.226 nan 8.380 nan 0.000 0.423 285 L N 0.187 121.407 121.223 -0.005 0.000 2.013 285 L HA -0.214 4.126 4.340 0.000 0.000 0.212 285 L C 2.256 179.118 176.870 -0.015 0.000 1.073 285 L CA 1.216 56.056 54.840 -0.000 0.000 0.753 285 L CB -0.514 41.547 42.059 0.003 0.000 0.890 285 L HN 0.318 nan 8.230 nan 0.000 0.432 286 I N -0.557 119.991 120.570 -0.036 0.000 2.179 286 I HA -0.315 3.855 4.170 0.000 0.000 0.242 286 I C 2.825 178.924 176.117 -0.030 0.000 1.088 286 I CA 1.252 62.529 61.300 -0.038 0.000 1.357 286 I CB -0.376 37.588 38.000 -0.061 0.000 1.051 286 I HN 0.281 nan 8.210 nan 0.000 0.409 287 R N 1.532 122.012 120.500 -0.033 0.000 2.117 287 R HA -0.183 4.157 4.340 0.000 0.000 0.243 287 R C 2.230 178.519 176.300 -0.019 0.000 1.143 287 R CA 1.563 57.646 56.100 -0.029 0.000 0.968 287 R CB -0.247 30.035 30.300 -0.031 0.000 0.863 287 R HN 0.254 nan 8.270 nan 0.000 0.444 288 R N 0.659 121.154 120.500 -0.009 0.000 2.328 288 R HA -0.068 4.272 4.340 0.000 0.000 0.207 288 R C 0.209 176.507 176.300 -0.004 0.000 1.056 288 R CA 0.585 56.683 56.100 -0.002 0.000 1.016 288 R CB -0.611 29.694 30.300 0.008 0.000 0.872 288 R HN 0.342 nan 8.270 nan 0.000 0.471 289 N N 1.869 120.564 118.700 -0.009 0.000 2.684 289 N HA -0.239 4.501 4.740 0.000 0.000 0.284 289 N C -1.740 173.768 175.510 -0.005 0.000 1.067 289 N CA 0.898 53.943 53.050 -0.009 0.000 0.791 289 N CB -0.660 37.821 38.487 -0.012 0.000 0.934 289 N HN 0.207 nan 8.380 nan 0.000 0.566 290 D N 0.549 120.949 120.400 -0.002 0.000 2.386 290 D HA 0.198 4.838 4.640 0.000 0.000 0.247 290 D C 0.845 177.147 176.300 0.002 0.000 1.336 290 D CA -0.532 53.468 54.000 0.001 0.000 0.976 290 D CB 0.841 41.644 40.800 0.004 0.000 1.257 290 D HN 0.218 nan 8.370 nan 0.000 0.570 291 E N 1.598 121.799 120.200 0.001 0.000 2.217 291 E HA -0.233 4.117 4.350 0.000 0.000 0.219 291 E C 1.636 178.238 176.600 0.004 0.000 1.070 291 E CA 1.276 57.677 56.400 0.002 0.000 0.889 291 E CB -0.184 29.516 29.700 0.001 0.000 0.768 291 E HN 0.362 nan 8.360 nan 0.000 0.465 292 V N 1.101 121.017 119.914 0.005 0.000 3.546 292 V HA -0.112 4.008 4.120 0.000 0.000 0.272 292 V C 1.473 177.572 176.094 0.009 0.000 1.228 292 V CA 0.745 63.048 62.300 0.006 0.000 1.184 292 V CB -0.514 31.312 31.823 0.005 0.000 0.886 292 V HN 0.177 nan 8.190 nan 0.000 0.508 293 L N -1.628 119.601 121.223 0.011 0.000 2.920 293 L HA 0.201 4.541 4.340 0.000 0.000 0.257 293 L C 1.772 178.653 176.870 0.018 0.000 1.150 293 L CA -0.115 54.735 54.840 0.016 0.000 0.959 293 L CB 0.334 42.403 42.059 0.016 0.000 1.321 293 L HN 0.289 nan 8.230 nan 0.000 0.555 294 L N 0.602 121.833 121.223 0.013 0.000 2.079 294 L HA -0.220 4.120 4.340 0.000 0.000 0.210 294 L C 1.863 178.748 176.870 0.025 0.000 1.081 294 L CA 1.911 56.759 54.840 0.014 0.000 0.752 294 L CB -0.342 41.723 42.059 0.009 0.000 0.896 294 L HN 0.214 nan 8.230 nan 0.000 0.433 295 D N -0.629 119.788 120.400 0.027 0.000 2.144 295 D HA -0.158 4.482 4.640 0.000 0.000 0.200 295 D C 1.757 178.102 176.300 0.074 0.000 0.978 295 D CA 1.180 55.203 54.000 0.038 0.000 0.833 295 D CB -0.136 40.675 40.800 0.019 0.000 0.961 295 D HN 0.382 nan 8.370 nan 0.000 0.470 296 D N 0.021 120.464 120.400 0.073 0.000 2.183 296 D HA -0.011 4.629 4.640 0.000 0.000 0.203 296 D C 2.244 178.623 176.300 0.131 0.000 0.969 296 D CA 0.242 54.321 54.000 0.132 0.000 0.842 296 D CB -0.015 40.842 40.800 0.095 0.000 0.957 296 D HN 0.275 nan 8.370 nan 0.000 0.484 297 I N 0.482 121.089 120.570 0.062 0.000 2.394 297 I HA -0.184 3.986 4.170 0.000 0.000 0.251 297 I C 2.565 178.689 176.117 0.011 0.000 1.136 297 I CA 0.675 61.987 61.300 0.020 0.000 1.425 297 I CB -0.074 37.926 38.000 0.000 0.000 1.079 297 I HN -0.101 nan 8.210 nan 0.000 0.425 298 R N 0.506 121.030 120.500 0.039 0.000 2.073 298 R HA -0.179 4.161 4.340 0.000 0.000 0.229 298 R C 2.399 178.724 176.300 0.041 0.000 1.120 298 R CA 1.363 57.482 56.100 0.031 0.000 0.967 298 R CB -0.255 30.072 30.300 0.044 0.000 0.862 298 R HN 0.210 nan 8.270 nan 0.000 0.436 299 F N 1.510 121.420 119.950 -0.068 0.000 2.026 299 F HA -0.200 4.327 4.527 0.000 0.000 0.296 299 F C 1.779 177.510 175.800 -0.114 0.000 1.133 299 F CA 1.589 59.523 58.000 -0.109 0.000 1.188 299 F CB -0.735 38.209 39.000 -0.093 0.000 0.968 299 F HN -0.046 nan 8.300 nan 0.000 0.476 300 L N 0.090 121.076 121.223 -0.395 0.000 2.021 300 L HA -0.295 4.045 4.340 0.000 0.000 0.215 300 L C 2.618 179.292 176.870 -0.325 0.000 1.074 300 L CA 1.644 56.212 54.840 -0.452 0.000 0.760 300 L CB -0.982 40.971 42.059 -0.176 0.000 0.889 300 L HN 0.275 nan 8.230 nan 0.000 0.433 301 L N -0.310 120.798 121.223 -0.191 0.000 2.265 301 L HA -0.169 4.171 4.340 0.000 0.000 0.215 301 L C 2.723 179.504 176.870 -0.147 0.000 1.117 301 L CA 1.255 56.016 54.840 -0.131 0.000 0.782 301 L CB -0.458 41.556 42.059 -0.075 0.000 0.914 301 L HN 0.414 nan 8.230 nan 0.000 0.441 302 S N -0.567 115.009 115.700 -0.208 0.000 2.489 302 S HA 0.039 4.509 4.470 0.000 0.000 0.228 302 S C 0.874 175.346 174.600 -0.212 0.000 0.995 302 S CA -0.089 58.002 58.200 -0.181 0.000 0.934 302 S CB -0.434 62.663 63.200 -0.171 0.000 0.771 302 S HN 0.265 nan 8.310 nan 0.000 0.522 303 I N 2.831 123.222 120.570 -0.298 0.000 2.396 303 I HA 0.231 4.401 4.170 0.000 0.000 0.289 303 I C -1.549 174.481 176.117 -0.144 0.000 1.056 303 I CA -2.330 58.823 61.300 -0.245 0.000 1.365 303 I CB 1.287 39.096 38.000 -0.319 0.000 1.407 303 I HN 0.020 nan 8.210 nan 0.000 0.509 304 P HA -0.206 nan 4.420 nan 0.000 0.214 304 P C 1.630 178.894 177.300 -0.059 0.000 1.169 304 P CA 1.484 64.547 63.100 -0.061 0.000 0.908 304 P CB 0.114 31.788 31.700 -0.043 0.000 0.791 305 G N -1.098 107.665 108.800 -0.062 0.000 2.485 305 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 305 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 305 G C 1.463 176.334 174.900 -0.049 0.000 1.115 305 G CA 0.773 45.841 45.100 -0.052 0.000 0.751 305 G HN 0.274 nan 8.290 nan 0.000 0.567 306 I N -0.832 119.703 120.570 -0.058 0.000 2.729 306 I HA 0.051 4.221 4.170 0.000 0.000 0.256 306 I C 2.593 178.704 176.117 -0.011 0.000 1.115 306 I CA 0.303 61.585 61.300 -0.030 0.000 1.446 306 I CB -0.126 37.834 38.000 -0.067 0.000 1.176 306 I HN -0.029 nan 8.210 nan 0.000 0.446 307 K N 1.827 122.202 120.400 -0.041 0.000 2.160 307 K HA -0.159 4.161 4.320 0.000 0.000 0.206 307 K C 1.759 178.353 176.600 -0.010 0.000 1.047 307 K CA 1.642 57.913 56.287 -0.027 0.000 0.930 307 K CB -0.066 32.409 32.500 -0.042 0.000 0.720 307 K HN 0.305 nan 8.250 nan 0.000 0.450 308 A N 0.274 123.081 122.820 -0.020 0.000 2.252 308 A HA -0.005 4.315 4.320 0.000 0.000 0.207 308 A C 1.366 178.933 177.584 -0.029 0.000 1.194 308 A CA 0.465 52.488 52.037 -0.023 0.000 0.809 308 A CB 0.007 18.988 19.000 -0.032 0.000 0.814 308 A HN 0.228 nan 8.150 nan 0.000 0.482 309 L N -2.349 118.871 121.223 -0.005 0.000 2.966 309 L HA 0.409 4.749 4.340 0.000 0.000 0.262 309 L C 2.148 179.086 176.870 0.112 0.000 1.165 309 L CA 0.835 55.659 54.840 -0.028 0.000 0.978 309 L CB -0.113 41.907 42.059 -0.064 0.000 1.337 309 L HN 0.269 nan 8.230 nan 0.000 0.563 310 A N 1.194 124.081 122.820 0.112 0.000 1.933 310 A HA -0.033 4.287 4.320 0.000 0.000 0.218 310 A C -0.393 177.267 177.584 0.127 0.000 1.175 310 A CA 1.939 54.057 52.037 0.136 0.000 0.628 310 A CB -1.451 17.582 19.000 0.055 0.000 0.814 310 A HN 0.398 nan 8.150 nan 0.000 0.444 311 P HA 0.010 nan 4.420 nan 0.000 0.240 311 P C 0.799 178.118 177.300 0.031 0.000 1.190 311 P CA 1.266 64.393 63.100 0.044 0.000 0.781 311 P CB -0.554 31.156 31.700 0.017 0.000 0.931 312 T N -1.111 113.438 114.554 -0.007 0.000 2.680 312 T HA 0.450 4.800 4.350 0.000 0.000 0.314 312 T C 0.232 174.908 174.700 -0.039 0.000 1.045 312 T CA -0.243 61.798 62.100 -0.098 0.000 1.025 312 T CB 0.499 69.191 68.868 -0.293 0.000 1.000 312 T HN 0.212 nan 8.240 nan 0.000 0.535 313 A N 0.032 122.803 122.820 -0.082 0.000 2.606 313 A HA 0.653 4.973 4.320 0.000 0.000 0.293 313 A C 0.912 178.493 177.584 -0.006 0.000 1.082 313 A CA -0.435 51.615 52.037 0.022 0.000 0.685 313 A CB 1.002 20.029 19.000 0.045 0.000 1.284 313 A HN 0.822 nan 8.150 nan 0.000 0.408 314 T N 0.896 115.508 114.554 0.096 0.000 2.671 314 T HA 0.118 4.468 4.350 0.000 0.000 0.250 314 T C 1.077 175.819 174.700 0.071 0.000 1.068 314 T CA 0.815 62.983 62.100 0.114 0.000 1.177 314 T CB -0.328 68.672 68.868 0.219 0.000 0.876 314 T HN 0.525 nan 8.240 nan 0.000 0.405 315 I N 2.892 123.505 120.570 0.072 0.000 2.880 315 I HA 0.069 4.239 4.170 0.000 0.000 0.296 315 I C -2.320 173.815 176.117 0.031 0.000 1.220 315 I CA -2.429 58.901 61.300 0.050 0.000 1.435 315 I CB -0.894 37.133 38.000 0.045 0.000 1.339 315 I HN 0.066 nan 8.210 nan 0.000 0.583 316 P HA 0.145 nan 4.420 nan 0.000 0.267 316 P C 0.785 178.092 177.300 0.011 0.000 1.205 316 P CA 0.718 63.826 63.100 0.013 0.000 0.765 316 P CB 0.580 32.288 31.700 0.013 0.000 0.828 317 G N 1.694 110.497 108.800 0.005 0.000 2.184 317 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 317 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 317 G C 0.274 175.179 174.900 0.009 0.000 0.975 317 G CA 0.207 45.310 45.100 0.005 0.000 0.642 317 G HN 0.603 nan 8.290 nan 0.000 0.536 318 D N 0.393 120.801 120.400 0.013 0.000 2.388 318 D HA 0.823 5.463 4.640 0.000 0.000 0.254 318 D C 0.341 176.652 176.300 0.019 0.000 1.111 318 D CA 0.718 54.730 54.000 0.020 0.000 0.993 318 D CB 1.343 42.163 40.800 0.032 0.000 1.118 318 D HN 1.098 nan 8.370 nan 0.000 0.502 319 A N 0.963 123.798 122.820 0.026 0.000 2.610 319 A HA 0.504 4.824 4.320 0.000 0.000 0.291 319 A C -0.335 177.274 177.584 0.040 0.000 1.086 319 A CA -0.599 51.454 52.037 0.027 0.000 0.677 319 A CB 0.579 19.589 19.000 0.016 0.000 1.278 319 A HN 0.781 nan 8.150 nan 0.000 0.414 320 N N -0.033 118.696 118.700 0.048 0.000 2.707 320 N HA -0.214 4.526 4.740 0.000 0.000 0.253 320 N C 0.986 176.534 175.510 0.063 0.000 0.998 320 N CA 1.001 54.084 53.050 0.055 0.000 0.751 320 N CB -0.221 38.286 38.487 0.034 0.000 0.920 320 N HN 0.821 nan 8.380 nan 0.000 0.539 321 E N 0.472 120.731 120.200 0.100 0.000 2.077 321 E HA -0.180 4.170 4.350 0.000 0.000 0.193 321 E C 1.750 178.389 176.600 0.065 0.000 0.989 321 E CA 0.899 57.359 56.400 0.101 0.000 0.800 321 E CB 0.078 29.884 29.700 0.175 0.000 0.746 321 E HN 0.574 nan 8.360 nan 0.000 0.452 322 L N 0.526 121.785 121.223 0.060 0.000 2.083 322 L HA -0.177 4.163 4.340 0.000 0.000 0.209 322 L C 2.690 179.551 176.870 -0.014 0.000 1.083 322 L CA 0.479 55.304 54.840 -0.025 0.000 0.752 322 L CB -0.393 41.617 42.059 -0.081 0.000 0.899 322 L HN 0.277 nan 8.230 nan 0.000 0.433 323 L N 0.104 121.332 121.223 0.008 0.000 2.093 323 L HA -0.170 4.170 4.340 0.000 0.000 0.208 323 L C 2.718 179.588 176.870 -0.000 0.000 1.085 323 L CA 1.602 56.443 54.840 0.002 0.000 0.755 323 L CB -0.664 41.401 42.059 0.010 0.000 0.904 323 L HN 0.139 nan 8.230 nan 0.000 0.435 324 R N -0.666 119.839 120.500 0.007 0.000 2.092 324 R HA -0.164 4.176 4.340 0.000 0.000 0.231 324 R C 2.251 178.548 176.300 -0.004 0.000 1.119 324 R CA 1.718 57.820 56.100 0.004 0.000 0.970 324 R CB -0.521 29.786 30.300 0.012 0.000 0.864 324 R HN 0.420 nan 8.270 nan 0.000 0.440 325 L N 1.004 122.224 121.223 -0.006 0.000 2.079 325 L HA -0.077 4.263 4.340 0.000 0.000 0.210 325 L C 2.221 179.079 176.870 -0.021 0.000 1.081 325 L CA 2.179 57.010 54.840 -0.016 0.000 0.752 325 L CB -0.695 41.349 42.059 -0.025 0.000 0.896 325 L HN 0.246 nan 8.230 nan 0.000 0.433 326 A N -0.985 121.823 122.820 -0.021 0.000 1.897 326 A HA -0.058 4.263 4.320 0.000 0.000 0.215 326 A C 2.100 179.675 177.584 -0.016 0.000 1.181 326 A CA 1.316 53.341 52.037 -0.020 0.000 0.620 326 A CB -0.682 18.306 19.000 -0.020 0.000 0.821 326 A HN 0.388 nan 8.150 nan 0.000 0.443 327 L N 0.816 122.032 121.223 -0.013 0.000 1.989 327 L HA -0.200 4.140 4.340 0.000 0.000 0.211 327 L C 2.815 179.677 176.870 -0.013 0.000 1.071 327 L CA 2.512 57.345 54.840 -0.012 0.000 0.749 327 L CB -1.277 40.776 42.059 -0.009 0.000 0.890 327 L HN 0.678 nan 8.230 nan 0.000 0.431 328 R N -0.380 120.112 120.500 -0.013 0.000 2.148 328 R HA -0.130 4.210 4.340 0.000 0.000 0.227 328 R C 1.950 178.240 176.300 -0.017 0.000 1.103 328 R CA 1.193 57.284 56.100 -0.015 0.000 0.983 328 R CB -0.602 29.688 30.300 -0.016 0.000 0.874 328 R HN 0.325 nan 8.270 nan 0.000 0.451 329 L N 0.798 122.010 121.223 -0.018 0.000 2.558 329 L HA 0.219 4.559 4.340 0.000 0.000 0.225 329 L C 0.861 177.721 176.870 -0.016 0.000 1.128 329 L CA 0.536 55.365 54.840 -0.019 0.000 0.868 329 L CB 0.018 42.065 42.059 -0.020 0.000 1.006 329 L HN 0.628 nan 8.230 nan 0.000 0.454 330 G N 1.077 109.868 108.800 -0.014 0.000 2.273 330 G HA2 -0.321 3.639 3.960 0.000 0.000 0.280 330 G HA3 -0.321 3.639 3.960 0.000 0.000 0.280 330 G C 0.194 175.087 174.900 -0.012 0.000 1.047 330 G CA 0.164 45.256 45.100 -0.013 0.000 0.869 330 G HN 0.392 nan 8.290 nan 0.000 0.502 331 N N 0.822 119.514 118.700 -0.013 0.000 2.739 331 N HA 0.138 4.878 4.740 0.000 0.000 0.266 331 N C 0.370 175.874 175.510 -0.010 0.000 1.168 331 N CA 0.019 53.062 53.050 -0.012 0.000 1.055 331 N CB 0.194 38.672 38.487 -0.015 0.000 1.393 331 N HN 0.389 nan 8.380 nan 0.000 0.514 332 Q N 1.228 121.023 119.800 -0.009 0.000 2.286 332 Q HA 0.282 4.622 4.340 0.000 0.000 0.265 332 Q C 0.958 176.954 176.000 -0.005 0.000 1.080 332 Q CA 0.014 55.813 55.803 -0.007 0.000 0.906 332 Q CB 0.905 29.640 28.738 -0.006 0.000 1.227 332 Q HN 0.775 nan 8.270 nan 0.000 0.409 333 G N 1.598 110.395 108.800 -0.005 0.000 3.514 333 G HA2 -0.189 3.771 3.960 0.000 0.000 0.197 333 G HA3 -0.189 3.771 3.960 0.000 0.000 0.197 333 G C 0.721 175.618 174.900 -0.005 0.000 1.098 333 G CA 0.166 45.264 45.100 -0.003 0.000 0.884 333 G HN 0.597 nan 8.290 nan 0.000 0.433 334 A N 0.034 122.849 122.820 -0.009 0.000 2.030 334 A HA 0.366 4.686 4.320 0.000 0.000 0.215 334 A C 2.378 179.954 177.584 -0.013 0.000 1.164 334 A CA 2.201 54.230 52.037 -0.014 0.000 0.697 334 A CB -0.708 18.279 19.000 -0.020 0.000 0.827 334 A HN 0.840 nan 8.150 nan 0.000 0.457 335 C N -0.858 118.436 119.300 -0.010 0.000 2.466 335 C HA 0.142 4.602 4.460 0.000 0.000 0.278 335 C C 3.254 178.242 174.990 -0.004 0.000 1.288 335 C CA 0.693 59.706 59.018 -0.008 0.000 1.722 335 C CB -1.126 26.609 27.740 -0.009 0.000 2.017 335 C HN 0.691 nan 8.230 nan 0.000 0.488 336 A N 0.649 123.468 122.820 -0.003 0.000 1.902 336 A HA -0.099 4.221 4.320 0.000 0.000 0.217 336 A C 2.138 179.724 177.584 0.003 0.000 1.181 336 A CA 1.483 53.521 52.037 0.002 0.000 0.623 336 A CB -0.613 18.388 19.000 0.002 0.000 0.818 336 A HN 0.607 nan 8.150 nan 0.000 0.443 337 L N -0.863 120.360 121.223 -0.000 0.000 2.056 337 L HA -0.131 4.209 4.340 0.000 0.000 0.207 337 L C 2.612 179.480 176.870 -0.002 0.000 1.078 337 L CA 0.947 55.786 54.840 -0.001 0.000 0.749 337 L CB -0.631 41.424 42.059 -0.006 0.000 0.901 337 L HN 0.369 nan 8.230 nan 0.000 0.433 338 L N -0.295 120.925 121.223 -0.005 0.000 2.017 338 L HA -0.228 4.112 4.340 0.000 0.000 0.208 338 L C 2.479 179.353 176.870 0.006 0.000 1.073 338 L CA 1.205 56.044 54.840 -0.002 0.000 0.745 338 L CB -0.403 41.653 42.059 -0.004 0.000 0.894 338 L HN 0.256 nan 8.230 nan 0.000 0.432 339 L N -0.462 120.766 121.223 0.008 0.000 2.353 339 L HA -0.169 4.171 4.340 0.000 0.000 0.220 339 L C 2.737 179.620 176.870 0.022 0.000 1.133 339 L CA 1.007 55.856 54.840 0.015 0.000 0.798 339 L CB -0.453 41.614 42.059 0.013 0.000 0.922 339 L HN 0.346 nan 8.230 nan 0.000 0.445 340 S N 0.200 115.910 115.700 0.016 0.000 2.428 340 S HA -0.087 4.383 4.470 0.000 0.000 0.230 340 S C 0.990 175.599 174.600 0.015 0.000 1.014 340 S CA -0.110 58.101 58.200 0.018 0.000 0.957 340 S CB -0.271 62.936 63.200 0.011 0.000 0.784 340 S HN 0.371 nan 8.310 nan 0.000 0.499 341 I N 0.691 121.268 120.570 0.012 0.000 2.395 341 I HA 0.393 4.563 4.170 0.000 0.000 0.289 341 I C -1.965 174.161 176.117 0.014 0.000 1.023 341 I CA -2.270 59.035 61.300 0.009 0.000 1.350 341 I CB 1.664 39.667 38.000 0.004 0.000 1.409 341 I HN -0.065 nan 8.210 nan 0.000 0.507 342 P HA -0.240 nan 4.420 nan 0.000 0.214 342 P C 1.757 179.066 177.300 0.015 0.000 1.172 342 P CA 2.574 65.683 63.100 0.015 0.000 0.925 342 P CB 0.014 31.720 31.700 0.009 0.000 0.793 343 S N -1.186 114.520 115.700 0.010 0.000 2.392 343 S HA -0.187 4.283 4.470 0.000 0.000 0.232 343 S C 1.970 176.579 174.600 0.014 0.000 1.041 343 S CA 2.013 60.219 58.200 0.009 0.000 1.026 343 S CB -1.857 61.346 63.200 0.004 0.000 0.845 343 S HN -0.035 nan 8.310 nan 0.000 0.465 344 V N 1.830 121.754 119.914 0.017 0.000 2.302 344 V HA -0.012 4.108 4.120 0.000 0.000 0.243 344 V C 2.494 178.600 176.094 0.021 0.000 1.036 344 V CA 1.492 63.804 62.300 0.020 0.000 1.020 344 V CB -0.851 30.984 31.823 0.020 0.000 0.657 344 V HN 0.426 nan 8.190 nan 0.000 0.453 345 L N 0.339 121.576 121.223 0.024 0.000 1.990 345 L HA -0.256 4.084 4.340 0.000 0.000 0.213 345 L C 2.715 179.604 176.870 0.031 0.000 1.072 345 L CA 2.186 57.045 54.840 0.031 0.000 0.755 345 L CB -0.730 41.356 42.059 0.044 0.000 0.889 345 L HN 0.406 nan 8.230 nan 0.000 0.432 346 A N -0.409 122.429 122.820 0.029 0.000 1.971 346 A HA -0.270 4.050 4.320 0.000 0.000 0.222 346 A C 1.871 179.468 177.584 0.022 0.000 1.182 346 A CA 1.869 53.921 52.037 0.026 0.000 0.649 346 A CB -0.662 18.349 19.000 0.020 0.000 0.818 346 A HN 0.430 nan 8.150 nan 0.000 0.458 347 L N 0.120 121.355 121.223 0.019 0.000 2.599 347 L HA 0.073 4.413 4.340 0.000 0.000 0.230 347 L C 1.633 178.512 176.870 0.015 0.000 1.141 347 L CA 1.326 56.175 54.840 0.016 0.000 0.877 347 L CB -0.976 41.092 42.059 0.015 0.000 1.009 347 L HN 0.617 nan 8.230 nan 0.000 0.447 348 T N -3.405 111.159 114.554 0.016 0.000 2.897 348 T HA 0.356 4.706 4.350 0.000 0.000 0.278 348 T C 0.357 175.063 174.700 0.011 0.000 0.981 348 T CA -0.857 61.250 62.100 0.011 0.000 0.973 348 T CB 1.229 70.102 68.868 0.008 0.000 1.092 348 T HN -0.053 nan 8.240 nan 0.000 0.543 349 K N 0.776 121.177 120.400 0.003 0.000 2.270 349 K HA 0.535 4.855 4.320 0.000 0.000 0.276 349 K C 0.501 177.100 176.600 -0.001 0.000 1.023 349 K CA -0.582 55.706 56.287 0.002 0.000 0.955 349 K CB 0.795 33.292 32.500 -0.006 0.000 0.975 349 K HN 0.830 nan 8.250 nan 0.000 0.471 350 A N 3.328 126.155 122.820 0.011 0.000 2.520 350 A HA -0.001 4.319 4.320 0.000 0.000 0.235 350 A C -0.175 177.383 177.584 -0.044 0.000 1.065 350 A CA 0.036 52.085 52.037 0.021 0.000 0.764 350 A CB 0.070 19.102 19.000 0.054 0.000 1.002 350 A HN 0.717 nan 8.150 nan 0.000 0.502 351 N N 1.477 120.093 118.700 -0.139 0.000 2.361 351 N HA 0.174 4.914 4.740 0.000 0.000 0.302 351 N C -0.935 174.335 175.510 -0.399 0.000 1.074 351 N CA -0.614 52.252 53.050 -0.306 0.000 0.850 351 N CB 1.271 39.485 38.487 -0.456 0.000 1.228 351 N HN 0.668 nan 8.380 nan 0.000 0.491 352 N N 1.680 120.244 118.700 -0.228 0.000 2.399 352 N HA 0.034 4.774 4.740 0.000 0.000 0.259 352 N C 0.036 175.475 175.510 -0.119 0.000 1.160 352 N CA 0.131 53.144 53.050 -0.063 0.000 0.946 352 N CB 0.117 38.612 38.487 0.013 0.000 1.156 352 N HN 0.464 nan 8.380 nan 0.000 0.489 353 Y N 2.057 122.397 120.300 0.068 0.000 2.546 353 Y HA 0.002 4.552 4.550 0.000 0.000 0.287 353 Y C 0.776 176.584 175.900 -0.154 0.000 1.158 353 Y CA 0.356 58.415 58.100 -0.068 0.000 1.307 353 Y CB -0.025 38.341 38.460 -0.156 0.000 1.036 353 Y HN 0.582 nan 8.280 nan 0.000 0.532 354 Y N -0.629 119.746 120.300 0.124 0.000 2.490 354 Y HA 0.175 4.725 4.550 0.000 0.000 0.281 354 Y C 0.208 176.132 175.900 0.039 0.000 1.174 354 Y CA -0.288 57.858 58.100 0.075 0.000 1.295 354 Y CB 0.304 38.800 38.460 0.060 0.000 1.062 354 Y HN -0.015 nan 8.280 nan 0.000 0.522 355 I N 1.362 122.007 120.570 0.126 0.000 2.439 355 I HA 0.280 4.450 4.170 0.000 0.000 0.285 355 I C -0.950 175.182 176.117 0.025 0.000 1.021 355 I CA -0.503 60.837 61.300 0.068 0.000 1.091 355 I CB 0.057 38.089 38.000 0.053 0.000 1.242 355 I HN 0.179 nan 8.210 nan 0.000 0.439 356 N N 0.000 118.713 118.700 0.021 0.000 1.763 356 N HA 0.000 4.740 4.740 0.000 0.000 0.220 356 N CA 0.000 53.054 53.050 0.007 0.000 0.885 356 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667